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MMsINC code: MMs02026706

Type: Ionized
Formula: C₁₇H₂₇N₄O₃+

SMILES:

O=C(Nc1ccc(N(C)C)cc1)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C17H26N4O3/c1-19(2)14-6-4-13(5-7-14)18-16(22)12-15(17(23)24)21-10-8-20(3)9-11-21/h4-7,15H,8-12H2,1-3H3,(H,18,22)(H,23,24)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.094 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -1.54843	SlogP: -3.3871	Reactive groups: 0

Topological Properties
Globularity: 0.0552453	Sterimol/B1: 2.16816	Sterimol/B2: 3.48289	Sterimol/B3: 4.14906
Sterimol/B4: 8.24184	Sterimol/L: 17.3162

Surface and Volume Properties
Accessible surface: 604.197	Positive charged surface: 476.351	Negative charged surface: 127.846	Volume: 337
Hydrophobic surface: 459.077	Hydrophilic surface: 145.12

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

MMs02026705
IFLAB-ZINC04189775