MMsINC Database Search


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MMsINC code: MMs01887590

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O=C1CC(C\C(=N\CCc2ccccc2)\C1C(=O)CCC)(C)C

InChI:

InChI=1/C20H27NO2/c1-4-8-17(22)19-16(13-20(2,3)14-18(19)23)21-12-11-15-9-6-5-7-10-15/h5-7,9-10,19H,4,8,11-14H2,1-3H3/b21-16-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8026 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.13445	SlogP: 4.04457	Reactive groups: 1

Topological Properties
Globularity: 0.123053	Sterimol/B1: 2.32196	Sterimol/B2: 3.4229	Sterimol/B3: 4.34868
Sterimol/B4: 10.5603	Sterimol/L: 15.1223

Surface and Volume Properties
Accessible surface: 596.973	Positive charged surface: 378.152	Negative charged surface: 218.822	Volume: 334
Hydrophobic surface: 485.751	Hydrophilic surface: 111.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01887593 IBS-ZINC04638210	MMs01887591 IBS-ZINC04638210	MMs01887592 IBS-ZINC04638210
MMs01887594 IBS-ZINC04638210