MMsINC Database Search


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MMsINC code: MMs00852089

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(c2c1cccc2)C(=O)NC(CC)C

InChI:

InChI=1/C20H22N2O2/c1-3-14(2)21-19(23)18-16-11-7-8-12-17(16)20(24)22(18)13-15-9-5-4-6-10-15/h4-12,14,18H,3,13H2,1-2H3,(H,21,23)/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4887 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.34408	SlogP: 3.6603	Reactive groups: 0

Topological Properties
Globularity: 0.106175	Sterimol/B1: 3.71286	Sterimol/B2: 3.8506	Sterimol/B3: 5.33528
Sterimol/B4: 6.90837	Sterimol/L: 15.2171

Surface and Volume Properties
Accessible surface: 574.931	Positive charged surface: 350.385	Negative charged surface: 224.546	Volume: 329.625
Hydrophobic surface: 474.161	Hydrophilic surface: 100.77

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

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.