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MMsINC code: MMs00712047

Type: Ionized
Formula: C₁₇H₂₅N₄O₂+

SMILES:

O=C(NCC[NH+](CC)CC)c1[nH]c2c(c1)cc(NC(=O)C)cc2

InChI:

InChI=1/C17H24N4O2/c1-4-21(5-2)9-8-18-17(23)16-11-13-10-14(19-12(3)22)6-7-15(13)20-16/h6-7,10-11,20H,4-5,8-9H2,1-3H3,(H,18,23)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1738 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.7112	SlogP: 0.7808	Reactive groups: 0

Topological Properties
Globularity: 0.0165389	Sterimol/B1: 2.38872	Sterimol/B2: 2.98274	Sterimol/B3: 3.3509
Sterimol/B4: 7.04653	Sterimol/L: 20.7551

Surface and Volume Properties
Accessible surface: 621.632	Positive charged surface: 419.875	Negative charged surface: 196.121	Volume: 327.75
Hydrophobic surface: 443.819	Hydrophilic surface: 177.813

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00712046
CHEMBRIDGE-ZINC02503467