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MMsINC code: MMs02087034

Type: Ionized
Formula: C₁₅H₂₅N₄O₃+

SMILES:

O=C(Nc1ccc(N(C)C)cc1)CC([NH2+]CCC[NH3+])C(=O)[O-]

InChI:

InChI=1/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0507 kcal/mol

Physical Properties
Molecular Weight: 309.39 g/mol	logS: -1.26388	SlogP: -2.6049	Reactive groups: 0

Topological Properties
Globularity: 0.0194728	Sterimol/B1: 2.19898	Sterimol/B2: 2.82863	Sterimol/B3: 2.92367
Sterimol/B4: 8.47383	Sterimol/L: 18.4189

Surface and Volume Properties
Accessible surface: 607.489	Positive charged surface: 470.731	Negative charged surface: 136.759	Volume: 309.625
Hydrophobic surface: 402.243	Hydrophilic surface: 205.246

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:

MMs02087033
IFLAB-ZINC05257927