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MMsINC code: MMs01072023

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O=C(NCCN1CC[NH+](CC1)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H26N4O/c1-13-14(2)20-17-5-4-15(12-16(13)17)18(23)19-6-7-22-10-8-21(3)9-11-22/h4-5,12,20H,6-11H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7233 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -2.215	SlogP: 0.34484	Reactive groups: 0

Topological Properties
Globularity: 0.0257071	Sterimol/B1: 1.969	Sterimol/B2: 3.02332	Sterimol/B3: 3.93001
Sterimol/B4: 7.08692	Sterimol/L: 20.0242

Surface and Volume Properties
Accessible surface: 622.413	Positive charged surface: 482.238	Negative charged surface: 134.451	Volume: 335.25
Hydrophobic surface: 497.998	Hydrophilic surface: 124.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01072022
CHEMDIV-ZINC07007405