MMsINC Database Search


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MMsINC code: MMs02590894

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O=C1NN=C(C(=C1C(=O)Nc1cc(C)c(cc1)C)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.028 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -7.45506	SlogP: 4.22984	Reactive groups: 0

Topological Properties
Globularity: 0.0433876	Sterimol/B1: 3.54196	Sterimol/B2: 4.00602	Sterimol/B3: 4.44904
Sterimol/B4: 7.26984	Sterimol/L: 18.3396

Surface and Volume Properties
Accessible surface: 654.157	Positive charged surface: 388.084	Negative charged surface: 266.073	Volume: 384.5
Hydrophobic surface: 547.045	Hydrophilic surface: 107.112

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.