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CHEMDIV-ZINC05454923

MMsINC code: MMs00996176

Type: Ionized
Formula: C₂₅H₂₅N₄O+

SMILES:

O=C(Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1)c1ccccc1C

InChI:

InChI=1/C25H24N4O/c1-18-7-5-6-10-21(18)25(30)26-20-11-12-23-22(15-20)27-24-17-28(13-14-29(23)24)16-19-8-3-2-4-9-19/h2-12,15H,13-14,16-17H2,1H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -5.73812	SlogP: 3.99492	Reactive groups: 0

Topological Properties
Globularity: 0.0485016	Sterimol/B1: 2.20119	Sterimol/B2: 3.42981	Sterimol/B3: 6.20783
Sterimol/B4: 6.8652	Sterimol/L: 20.9747

Surface and Volume Properties
Accessible surface: 704.928	Positive charged surface: 442.731	Negative charged surface: 262.197	Volume: 402.5
Hydrophobic surface: 627.703	Hydrophilic surface: 77.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00996175
CHEMDIV-ZINC05454923