MMsINC Database Search


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MMsINC code: MMs00720957

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O=C(NCC[NH+](C)C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O/c1-21(2)14-13-20-19(22)15-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3611 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -2.99036	SlogP: 1.4693	Reactive groups: 0

Topological Properties
Globularity: 0.0836469	Sterimol/B1: 2.37567	Sterimol/B2: 3.58103	Sterimol/B3: 3.97606
Sterimol/B4: 8.08489	Sterimol/L: 16.8491

Surface and Volume Properties
Accessible surface: 588.753	Positive charged surface: 421.719	Negative charged surface: 167.034	Volume: 326
Hydrophobic surface: 492.574	Hydrophilic surface: 96.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00720956
CHEMBRIDGE-ZINC02825417