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MMsINC code: MMs02839102

Type: Ionized
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(C(=O)c1ccc(N)cc1)C(C[NH2+]C1CCCC1)C

InChI:

InChI=1/C15H22N2O2/c1-11(10-17-14-4-2-3-5-14)19-15(18)12-6-8-13(16)9-7-12/h6-9,11,14,17H,2-5,10,16H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5521 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -2.51317	SlogP: 1.3201	Reactive groups: 0

Topological Properties
Globularity: 0.0833602	Sterimol/B1: 2.17638	Sterimol/B2: 2.97215	Sterimol/B3: 4.33604
Sterimol/B4: 8.33454	Sterimol/L: 15.0845

Surface and Volume Properties
Accessible surface: 545.096	Positive charged surface: 397.075	Negative charged surface: 148.021	Volume: 276.25
Hydrophobic surface: 415.951	Hydrophilic surface: 129.145

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

MMs02839101
PUBCHEM-ZINC01995941