MMsINC Database Search


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MMsINC code: MMs01586810

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC(=O)N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C21H22N2O2/c22-15-19-6-8-20(9-7-19)25-16-21(24)23-12-10-18(11-13-23)14-17-4-2-1-3-5-17/h1-9,18H,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.135 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.6243	SlogP: 3.41835	Reactive groups: 0

Topological Properties
Globularity: 0.0339952	Sterimol/B1: 2.51806	Sterimol/B2: 2.95119	Sterimol/B3: 3.85234
Sterimol/B4: 8.01248	Sterimol/L: 18.9931

Surface and Volume Properties
Accessible surface: 628.437	Positive charged surface: 383.796	Negative charged surface: 244.64	Volume: 338.5
Hydrophobic surface: 505.132	Hydrophilic surface: 123.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.