MMsINC Database Search


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MMsINC code: MMs00501505

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc2c([nH]c(C)c2CCNC(=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9179 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.48797	SlogP: 3.76581	Reactive groups: 0

Topological Properties
Globularity: 0.0451727	Sterimol/B1: 3.09683	Sterimol/B2: 4.64144	Sterimol/B3: 5.15771
Sterimol/B4: 7.00579	Sterimol/L: 18.1331

Surface and Volume Properties
Accessible surface: 618.383	Positive charged surface: 397.401	Negative charged surface: 216.479	Volume: 328.625
Hydrophobic surface: 536.342	Hydrophilic surface: 82.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.