MMsINC Database Search


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MMsINC code: MMs01964768

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

o1c-2c(c(-c3cccnc3)c1NCc1ccccc1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C25H21N3O2/c1-2-28-20-13-7-6-12-19(20)23-22(25(28)29)21(18-11-8-14-26-16-18)24(30-23)27-15-17-9-4-3-5-10-17/h3-14,16,27H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1515 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.96828	SlogP: 5.8672	Reactive groups: 0

Topological Properties
Globularity: 0.0580799	Sterimol/B1: 2.64798	Sterimol/B2: 4.79261	Sterimol/B3: 5.87113
Sterimol/B4: 7.76666	Sterimol/L: 17.6169

Surface and Volume Properties
Accessible surface: 688.992	Positive charged surface: 444.775	Negative charged surface: 244.217	Volume: 387.125
Hydrophobic surface: 609.618	Hydrophilic surface: 79.374

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

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.