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MMsINC code: MMs00879127

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+]1CCC(CC1)C)CC

InChI:

InChI=1/C19H26N2O/c1-4-15-5-6-18-16(11-15)19(22)17(14(3)20-18)12-21-9-7-13(2)8-10-21/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.594 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.03043	SlogP: 2.89239	Reactive groups: 0

Topological Properties
Globularity: 0.0833948	Sterimol/B1: 2.25845	Sterimol/B2: 3.09497	Sterimol/B3: 4.30824
Sterimol/B4: 7.92546	Sterimol/L: 16.1697

Surface and Volume Properties
Accessible surface: 572.652	Positive charged surface: 425.866	Negative charged surface: 141.73	Volume: 322.5
Hydrophobic surface: 472.68	Hydrophilic surface: 99.972

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00879126
CHEMDIV-ZINC02469803