MMsINC Database Search


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MMsINC code: MMs00834385

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

Oc1c2cc(ccc2nc(C)c1CN(C)C1CCCCC1)C

InChI:

InChI=1/C19H26N2O/c1-13-9-10-18-16(11-13)19(22)17(14(2)20-18)12-21(3)15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7245 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.74137	SlogP: 4.58814	Reactive groups: 0

Topological Properties
Globularity: 0.0648884	Sterimol/B1: 2.30308	Sterimol/B2: 2.99375	Sterimol/B3: 3.57568
Sterimol/B4: 7.83829	Sterimol/L: 16.1751

Surface and Volume Properties
Accessible surface: 548.609	Positive charged surface: 390.797	Negative charged surface: 152.501	Volume: 311.125
Hydrophobic surface: 496.303	Hydrophilic surface: 52.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00834386
CHEMDIV-ZINC00136867