MMsINC Database Search


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MMsINC code: MMs01738167

Type: Neutral
Formula: C₂₁H₂₉NO₃

SMILES:

O1CCC(CC1(C)C)C(C(C)C)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H29NO3/c1-14(2)16(15-10-12-25-21(3,4)13-15)9-11-22-19(23)17-7-5-6-8-18(17)20(22)24/h5-8,14-16H,9-13H2,1-4H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.488 kcal/mol

Physical Properties
Molecular Weight: 343.467 g/mol	logS: -5.3097	SlogP: 4.1501	Reactive groups: 0

Topological Properties
Globularity: 0.0875536	Sterimol/B1: 2.3956	Sterimol/B2: 3.13685	Sterimol/B3: 5.14609
Sterimol/B4: 7.21194	Sterimol/L: 17.4434

Surface and Volume Properties
Accessible surface: 597.315	Positive charged surface: 386.68	Negative charged surface: 210.634	Volume: 349.125
Hydrophobic surface: 444.253	Hydrophilic surface: 153.062

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: no related molecules available.