MMsINC Database Search


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MMsINC code: MMs01941934

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

o1cccc1CCC(N(C(=O)c1[nH]c2cc(OC)ccc2c1)C)C

InChI:

InChI=1/C19H22N2O3/c1-13(6-8-15-5-4-10-24-15)21(2)19(22)18-11-14-7-9-16(23-3)12-17(14)20-18/h4-5,7,9-13,20H,6,8H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1689 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.02814	SlogP: 3.86277	Reactive groups: 0

Topological Properties
Globularity: 0.0813126	Sterimol/B1: 2.34607	Sterimol/B2: 2.79474	Sterimol/B3: 4.96425
Sterimol/B4: 8.95075	Sterimol/L: 17.6748

Surface and Volume Properties
Accessible surface: 601.11	Positive charged surface: 372.374	Negative charged surface: 223.231	Volume: 323.5
Hydrophobic surface: 523.585	Hydrophilic surface: 77.525

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

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: no related molecules available.