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MMsINC code: MMs02854865

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)CCC[NH3+])cc1

InChI:

InChI=1/C15H21N3O2/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-8-17-15(19)3-2-7-16/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0193 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.68342	SlogP: 0.85727	Reactive groups: 0

Topological Properties
Globularity: 0.0261243	Sterimol/B1: 2.41961	Sterimol/B2: 2.7285	Sterimol/B3: 2.85437
Sterimol/B4: 9.499	Sterimol/L: 16.3591

Surface and Volume Properties
Accessible surface: 561.828	Positive charged surface: 450.751	Negative charged surface: 106.846	Volume: 282
Hydrophobic surface: 380.122	Hydrophilic surface: 181.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02854864
PUBCHEM-ZINC02019202