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MMsINC code: MMs02121634

Type: Neutral
Formula: C₂₅H₂₅N₄+

SMILES:

[NH+]1(CCN(CC1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C25H24N4/c1-28-14-16-29(17-15-28)21-12-13-22-23(18-21)27-25(20-10-6-3-7-11-20)24(26-22)19-8-4-2-5-9-19/h2-13,18H,14-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.434 kcal/mol

Physical Properties
Molecular Weight: 381.503 g/mol	logS: -5.42419	SlogP: 3.2985	Reactive groups: 0

Topological Properties
Globularity: 0.0474261	Sterimol/B1: 2.66432	Sterimol/B2: 4.6431	Sterimol/B3: 5.02345
Sterimol/B4: 6.37742	Sterimol/L: 18.7113

Surface and Volume Properties
Accessible surface: 682.49	Positive charged surface: 485.856	Negative charged surface: 193.457	Volume: 396.25
Hydrophobic surface: 589.132	Hydrophilic surface: 93.358

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

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Ions/Tautomers related molecules

MMs02121635
KEYORGANICS-ZINC04085572