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MMsINC code: MMs02087507

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O=C(Nc1c(cc(cc1C)C)C)CC([NH+]1CC[NH2+]CC1)C(=O)[O-]

InChI:

InChI=1/C17H25N3O3/c1-11-8-12(2)16(13(3)9-11)19-15(21)10-14(17(22)23)20-6-4-18-5-7-20/h8-9,14,18H,4-7,10H2,1-3H3,(H,19,21)(H,22,23)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0362 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.28493	SlogP: -2.47914	Reactive groups: 0

Topological Properties
Globularity: 0.142758	Sterimol/B1: 3.15604	Sterimol/B2: 3.72918	Sterimol/B3: 5.64172
Sterimol/B4: 5.86499	Sterimol/L: 15.3975

Surface and Volume Properties
Accessible surface: 559.953	Positive charged surface: 410.436	Negative charged surface: 149.516	Volume: 321.625
Hydrophobic surface: 435.872	Hydrophilic surface: 124.081

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:

MMs02087506
IFLAB-ZINC05258419