MMsINC Database Search


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MMsINC code: MMs01621297

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO2/c1-23-18-5-2-14(3-6-18)4-7-19(22)21-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-3,5-6,15-17H,4,7-13H2,1H3,(H,21,22)/t15-,16+,17-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3357 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.35126	SlogP: 3.71277	Reactive groups: 0

Topological Properties
Globularity: 0.0570124	Sterimol/B1: 3.09194	Sterimol/B2: 3.50523	Sterimol/B3: 4.3527
Sterimol/B4: 4.83651	Sterimol/L: 18.5768

Surface and Volume Properties
Accessible surface: 577.671	Positive charged surface: 447.401	Negative charged surface: 130.27	Volume: 322.25
Hydrophobic surface: 538.817	Hydrophilic surface: 38.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.