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MMsINC code: MMs02898982

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

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

InChI:

InChI=1/C18H22N2O/c1-2-3-4-13-21-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(19)20/h5-12H,2-4,13H2,1H3,(H3,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7067 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -5.84955	SlogP: 2.387	Reactive groups: 0

Topological Properties
Globularity: 0.014799	Sterimol/B1: 2.63667	Sterimol/B2: 2.79292	Sterimol/B3: 3.09454
Sterimol/B4: 5.1721	Sterimol/L: 21.3551

Surface and Volume Properties
Accessible surface: 604.856	Positive charged surface: 429.588	Negative charged surface: 170.261	Volume: 306.5
Hydrophobic surface: 453.439	Hydrophilic surface: 151.417

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

MMs02898981
PUBCHEM-ZINC02547517