MMsINC Database Search


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MMsINC code: MMs01817479

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.239 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.67955	SlogP: 4.54044	Reactive groups: 0

Topological Properties
Globularity: 0.0270285	Sterimol/B1: 2.42465	Sterimol/B2: 2.99997	Sterimol/B3: 3.67045
Sterimol/B4: 10.8458	Sterimol/L: 20.1417

Surface and Volume Properties
Accessible surface: 704.727	Positive charged surface: 420.765	Negative charged surface: 283.962	Volume: 391.75
Hydrophobic surface: 619.007	Hydrophilic surface: 85.72

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.