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MMsINC code: MMs02547538

Type: Ionized
Formula: C₂₅H₂₇N₄+

SMILES:

[NH2+]1CCN(CC1)Cc1n2C=C(C=Cc2nc1-c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C25H26N4/c1-19-7-12-24-27-25(23(29(24)17-19)18-28-15-13-26-14-16-28)22-10-8-21(9-11-22)20-5-3-2-4-6-20/h2-12,17,26H,13-16,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.484 kcal/mol

Physical Properties
Molecular Weight: 383.519 g/mol	logS: -5.36999	SlogP: 3.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0515833	Sterimol/B1: 2.84491	Sterimol/B2: 4.17126	Sterimol/B3: 4.30897
Sterimol/B4: 7.84677	Sterimol/L: 19.0289

Surface and Volume Properties
Accessible surface: 676.597	Positive charged surface: 458.295	Negative charged surface: 213.014	Volume: 403.25
Hydrophobic surface: 598.776	Hydrophilic surface: 77.821

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02547536
OAKWOOD-ZINC02599682