MMsINC Database Search


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MMsINC code: MMs00270097

Type: Neutral
Formula: C₂₁H₂₉NO₃

SMILES:

O=C1C(C(=O)C)C(N(CCCCCC)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H29NO3/c1-5-6-7-8-13-22-19(18(15(4)23)20(24)21(22)25)17-11-9-16(10-12-17)14(2)3/h9-12,14,18-19H,5-8,13H2,1-4H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6928 kcal/mol

Physical Properties
Molecular Weight: 343.467 g/mol	logS: -5.5794	SlogP: 4.1434	Reactive groups: 0

Topological Properties
Globularity: 0.10103	Sterimol/B1: 3.21582	Sterimol/B2: 4.3201	Sterimol/B3: 5.50271
Sterimol/B4: 9.26393	Sterimol/L: 17.1862

Surface and Volume Properties
Accessible surface: 659.887	Positive charged surface: 427.759	Negative charged surface: 232.128	Volume: 360.75
Hydrophobic surface: 491.111	Hydrophilic surface: 168.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00270100 ASINEX-ZINC02358089	MMs00270098 ASINEX-ZINC02358089	MMs00270099 ASINEX-ZINC02358089
MMs00270101 ASINEX-ZINC02358089