MMsINC Database Search


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MMsINC code: MMs01177299

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

o1cccc1CN(C(=O)c1ccc(cc1)CC)Cc1n(ccc1)C

InChI:

InChI=1/C20H22N2O2/c1-3-16-8-10-17(11-9-16)20(23)22(15-19-7-5-13-24-19)14-18-6-4-12-21(18)2/h4-13H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.043 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.19168	SlogP: 4.91507	Reactive groups: 0

Topological Properties
Globularity: 0.098571	Sterimol/B1: 3.65454	Sterimol/B2: 4.1667	Sterimol/B3: 4.28124
Sterimol/B4: 7.82375	Sterimol/L: 15.3399

Surface and Volume Properties
Accessible surface: 578.205	Positive charged surface: 348.942	Negative charged surface: 229.263	Volume: 328.875
Hydrophobic surface: 495.348	Hydrophilic surface: 82.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.