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MMsINC code: MMs00817759

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CC2C3CC(C2)C=C3)ccc1

InChI:

InChI=1/C19H26N2O/c1-22-19-4-2-3-18(13-19)21-9-7-20(8-10-21)14-17-12-15-5-6-16(17)11-15/h2-6,13,15-17H,7-12,14H2,1H3/p+1/t15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.31 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -2.80824	SlogP: 1.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0501841	Sterimol/B1: 2.55734	Sterimol/B2: 3.03751	Sterimol/B3: 3.90675
Sterimol/B4: 6.44956	Sterimol/L: 17.0735

Surface and Volume Properties
Accessible surface: 579.959	Positive charged surface: 460.986	Negative charged surface: 118.973	Volume: 322.5
Hydrophobic surface: 511.014	Hydrophilic surface: 68.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00817758
CHEMBRIDGE-ZINC04980295