MMsINC Database Search


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MMsINC code: MMs01423697

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H23N3O2/c29-24(17-28-18-27-23-14-8-7-13-22(23)25(28)30)26-16-15-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,21H,15-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1169 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.82791	SlogP: 4.1406	Reactive groups: 0

Topological Properties
Globularity: 0.0702647	Sterimol/B1: 2.55227	Sterimol/B2: 3.94648	Sterimol/B3: 4.07933
Sterimol/B4: 8.12089	Sterimol/L: 20.2841

Surface and Volume Properties
Accessible surface: 707.234	Positive charged surface: 423.771	Negative charged surface: 283.463	Volume: 394
Hydrophobic surface: 592.482	Hydrophilic surface: 114.752

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.