MMsINC Database Search


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MMsINC code: MMs00662735

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C(N)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.128 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.53855	SlogP: 4.86984	Reactive groups: 0

Topological Properties
Globularity: 0.0245744	Sterimol/B1: 2.76802	Sterimol/B2: 2.79107	Sterimol/B3: 3.70204
Sterimol/B4: 11.0573	Sterimol/L: 17.5549

Surface and Volume Properties
Accessible surface: 665.558	Positive charged surface: 368.469	Negative charged surface: 286.772	Volume: 382.625
Hydrophobic surface: 536.336	Hydrophilic surface: 129.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.