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MMsINC code: MMs02767194

Type: Ionized
Formula: C₂₁H₂₇N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc2c(n1CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C21H26N4O2/c1-4-24(5-2)14-15-25-19-9-7-6-8-18(19)22-21(25)23-20(26)16-10-12-17(27-3)13-11-16/h6-13H,4-5,14-15H2,1-3H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0711 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -4.84862	SlogP: 2.4883	Reactive groups: 0

Topological Properties
Globularity: 0.0536218	Sterimol/B1: 2.34571	Sterimol/B2: 2.38751	Sterimol/B3: 4.90398
Sterimol/B4: 10.9097	Sterimol/L: 17.49

Surface and Volume Properties
Accessible surface: 658.24	Positive charged surface: 449.371	Negative charged surface: 208.869	Volume: 380.5
Hydrophobic surface: 530.974	Hydrophilic surface: 127.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02767193
PUBCHEM-ZINC01087649