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MMsINC code: MMs02086774

Type: Ionized
Formula: C₁₇H₂₈N₃O₃+

SMILES:

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

InChI:

InChI=1/C17H27N3O3/c1-4-13-6-8-14(9-7-13)19-16(21)12-15(17(22)23)18-10-5-11-20(2)3/h6-9,15,18H,4-5,10-12H2,1-3H3,(H,19,21)(H,22,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7998 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.53214	SlogP: -2.20593	Reactive groups: 0

Topological Properties
Globularity: 0.0293126	Sterimol/B1: 2.08	Sterimol/B2: 2.55923	Sterimol/B3: 4.03592
Sterimol/B4: 8.84449	Sterimol/L: 19.1666

Surface and Volume Properties
Accessible surface: 645.801	Positive charged surface: 476.588	Negative charged surface: 169.213	Volume: 336.5
Hydrophobic surface: 444.221	Hydrophilic surface: 201.58

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:

MMs02086773
IFLAB-ZINC05257707