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MMsINC code: MMs03025987

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C(n1cc(c2c1cccc2)CC1[NH2+]CCCC1)C

InChI:

InChI=1/C16H20N2O/c1-12(19)18-11-13(10-14-6-4-5-9-17-14)15-7-2-3-8-16(15)18/h2-3,7-8,11,14,17H,4-6,9-10H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3567 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.49519	SlogP: 1.95977	Reactive groups: 0

Topological Properties
Globularity: 0.126831	Sterimol/B1: 2.02302	Sterimol/B2: 3.7349	Sterimol/B3: 3.95773
Sterimol/B4: 8.96053	Sterimol/L: 13.2929

Surface and Volume Properties
Accessible surface: 495.717	Positive charged surface: 345.826	Negative charged surface: 147.097	Volume: 272.5
Hydrophobic surface: 424.441	Hydrophilic surface: 71.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03025986
PUBCHEM-ZINC03627003