MMsINC Database Search


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MMsINC code: MMs00157139

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)Cc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H20N2O2/c28-24-15-21(25(29)27(24)19-11-5-2-6-12-19)22-17-26(16-18-9-3-1-4-10-18)23-14-8-7-13-20(22)23/h1-14,17,21H,15-16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0389 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -5.55479	SlogP: 5.0031	Reactive groups: 0

Topological Properties
Globularity: 0.0939198	Sterimol/B1: 2.31663	Sterimol/B2: 2.64186	Sterimol/B3: 4.94204
Sterimol/B4: 9.78034	Sterimol/L: 15.5025

Surface and Volume Properties
Accessible surface: 642.78	Positive charged surface: 335.307	Negative charged surface: 302.487	Volume: 373.875
Hydrophobic surface: 560.902	Hydrophilic surface: 81.878

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.