MMsINC Database Search


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MMsINC code: MMs01502912

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O3/c23-18(21-17-11-5-7-13-6-1-2-8-14(13)17)12-22-19(24)15-9-3-4-10-16(15)20(22)25/h1-4,6,8-10,17H,5,7,11-12H2,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3946 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.77606	SlogP: 2.57187	Reactive groups: 0

Topological Properties
Globularity: 0.0510477	Sterimol/B1: 2.52259	Sterimol/B2: 3.32498	Sterimol/B3: 3.90825
Sterimol/B4: 7.56386	Sterimol/L: 16.3456

Surface and Volume Properties
Accessible surface: 572.499	Positive charged surface: 338.854	Negative charged surface: 233.645	Volume: 317
Hydrophobic surface: 463.293	Hydrophilic surface: 109.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.