MMsINC Database Search


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MMsINC code: MMs01018461

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C25H23N3O2/c1-17-12-13-21(18(2)14-17)27-23(29)16-28-22-11-7-6-10-20(22)25(26-15-24(28)30)19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.086 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.42822	SlogP: 4.12614	Reactive groups: 0

Topological Properties
Globularity: 0.0736942	Sterimol/B1: 3.94669	Sterimol/B2: 4.43889	Sterimol/B3: 4.99373
Sterimol/B4: 5.51793	Sterimol/L: 20.0212

Surface and Volume Properties
Accessible surface: 685.496	Positive charged surface: 407.807	Negative charged surface: 277.688	Volume: 390.75
Hydrophobic surface: 613.326	Hydrophilic surface: 72.17

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.