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MMsINC code: MMs03832883

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C15H24N2O3/c1-3-17(4-2)9-10-20-13-7-5-12(6-8-13)11-14(16)15(18)19/h5-8,14H,3-4,9-11,16H2,1-2H3,(H,18,19)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2363 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -1.92147	SlogP: -2.10703	Reactive groups: 0

Topological Properties
Globularity: 0.0590373	Sterimol/B1: 2.41421	Sterimol/B2: 2.5887	Sterimol/B3: 4.56563
Sterimol/B4: 5.75743	Sterimol/L: 17.1426

Surface and Volume Properties
Accessible surface: 561.245	Positive charged surface: 398.693	Negative charged surface: 162.552	Volume: 294.75
Hydrophobic surface: 366.779	Hydrophilic surface: 194.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03832882
PUBCHEM-ZINC06636733