MMsINC Database Search


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MMsINC code: MMs01962511

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1Cc1ccccc1)C

InChI:

InChI=1/C25H21N3O2/c1-27-22-14-8-6-11-18(22)20(24(27)29)15-23-26-21-13-7-5-12-19(21)25(30)28(23)16-17-9-3-2-4-10-17/h2-14,20H,15-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9949 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -5.68415	SlogP: 4.7893	Reactive groups: 0

Topological Properties
Globularity: 0.212906	Sterimol/B1: 2.06953	Sterimol/B2: 5.41747	Sterimol/B3: 7.29708
Sterimol/B4: 7.63263	Sterimol/L: 15.6457

Surface and Volume Properties
Accessible surface: 648.775	Positive charged surface: 396.206	Negative charged surface: 252.569	Volume: 382.5
Hydrophobic surface: 588.237	Hydrophilic surface: 60.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.