MMsINC Database Search


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MMsINC code: MMs00630201

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)CC)cccc2)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-2-21-13-17(15-10-6-7-11-18(15)21)16-12-19(23)22(20(16)24)14-8-4-3-5-9-14/h3-11,13,16H,2,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9885 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.1141	SlogP: 3.9747	Reactive groups: 0

Topological Properties
Globularity: 0.0906836	Sterimol/B1: 2.50046	Sterimol/B2: 3.73163	Sterimol/B3: 3.85343
Sterimol/B4: 8.1344	Sterimol/L: 15.9114

Surface and Volume Properties
Accessible surface: 567.351	Positive charged surface: 317.846	Negative charged surface: 244.922	Volume: 311.875
Hydrophobic surface: 472.155	Hydrophilic surface: 95.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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.