MMsINC Database Search


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MMsINC code: MMs00122551

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-13-4-7-17(8-5-13)22-12-16(11-19(22)23)20(24)21-18-9-6-14(2)10-15(18)3/h4-10,16H,11-12H2,1-3H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6071 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.37296	SlogP: 3.60346	Reactive groups: 0

Topological Properties
Globularity: 0.0567179	Sterimol/B1: 3.28789	Sterimol/B2: 3.59584	Sterimol/B3: 4.01278
Sterimol/B4: 7.1633	Sterimol/L: 17.4154

Surface and Volume Properties
Accessible surface: 599.447	Positive charged surface: 368.697	Negative charged surface: 230.751	Volume: 325
Hydrophobic surface: 542.666	Hydrophilic surface: 56.781

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.