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MMsINC code: MMs03470496

Type: Ionized
Formula: C₂₄H₂₄N₃+

SMILES:

[NH2+](C(Cn1ccnc1)c1ccccc1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23N3/c1-3-7-21(8-4-1)22-13-11-20(12-14-22)17-26-24(18-27-16-15-25-19-27)23-9-5-2-6-10-23/h1-16,19,24,26H,17-18H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6203 kcal/mol

Physical Properties
Molecular Weight: 354.477 g/mol	logS: -5.58784	SlogP: 4.6833	Reactive groups: 0

Topological Properties
Globularity: 0.0701338	Sterimol/B1: 3.34307	Sterimol/B2: 4.12367	Sterimol/B3: 5.37001
Sterimol/B4: 5.54086	Sterimol/L: 19.2132

Surface and Volume Properties
Accessible surface: 670.728	Positive charged surface: 423.939	Negative charged surface: 242.243	Volume: 382.125
Hydrophobic surface: 615.605	Hydrophilic surface: 55.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03470495
PUBCHEM-ZINC05974778