MMsINC Database Search


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MMsINC code: MMs00693780

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C25H23N3O2/c1-16-8-11-19(12-9-16)24-20-6-4-5-7-21(20)25(30)28(27-24)15-23(29)26-22-13-10-17(2)14-18(22)3/h4-14H,15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.228 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.9581	SlogP: 4.45876	Reactive groups: 0

Topological Properties
Globularity: 0.102202	Sterimol/B1: 2.39113	Sterimol/B2: 4.24428	Sterimol/B3: 4.71056
Sterimol/B4: 10.8954	Sterimol/L: 17.7631

Surface and Volume Properties
Accessible surface: 701.078	Positive charged surface: 417.259	Negative charged surface: 283.819	Volume: 392.5
Hydrophobic surface: 625.302	Hydrophilic surface: 75.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.