MMsINC Database Search


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MMsINC code: MMs00315202

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C20H22N2O2/c1-2-15-8-10-18(11-9-15)22-14-17(12-19(22)23)20(24)21-13-16-6-4-3-5-7-16/h3-11,17H,2,12-14H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0962 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.19783	SlogP: 3.18467	Reactive groups: 0

Topological Properties
Globularity: 0.029044	Sterimol/B1: 2.50338	Sterimol/B2: 3.18135	Sterimol/B3: 4.42039
Sterimol/B4: 4.81195	Sterimol/L: 20.6605

Surface and Volume Properties
Accessible surface: 612.211	Positive charged surface: 384.541	Negative charged surface: 227.67	Volume: 328
Hydrophobic surface: 510.925	Hydrophilic surface: 101.286

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

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.