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MMsINC code: MMs00278724

Type: Ionized
Formula: C₁₁H₂₅N₃O+2

SMILES:

O=C(NCCC[NH+](C)C)C1CC[NH2+]CC1

InChI:

InChI=1/C11H23N3O/c1-14(2)9-3-6-13-11(15)10-4-7-12-8-5-10/h10,12H,3-9H2,1-2H3,(H,13,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.90097 kcal/mol

Physical Properties
Molecular Weight: 215.341 g/mol	logS: 0.11021	SlogP: -2.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0744574	Sterimol/B1: 2.48243	Sterimol/B2: 3.34531	Sterimol/B3: 3.77196
Sterimol/B4: 5.35972	Sterimol/L: 14.7267

Surface and Volume Properties
Accessible surface: 487.465	Positive charged surface: 454.354	Negative charged surface: 33.111	Volume: 241.875
Hydrophobic surface: 332.03	Hydrophilic surface: 155.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00278723
ASINEX-ZINC02828179