MMsINC Database Search


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MMsINC code: MMs00855559

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1

InChI:

InChI=1/C19H22N2O3/c22-18(20-10-14-4-3-9-24-14)12-21-11-16(19(23)13-7-8-13)15-5-1-2-6-17(15)21/h1-2,5-6,11,13-14H,3-4,7-10,12H2,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4413 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.05015	SlogP: 2.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0507287	Sterimol/B1: 2.85647	Sterimol/B2: 2.951	Sterimol/B3: 4.10709
Sterimol/B4: 9.41603	Sterimol/L: 17.1775

Surface and Volume Properties
Accessible surface: 619.441	Positive charged surface: 411.25	Negative charged surface: 202.348	Volume: 326.125
Hydrophobic surface: 492.81	Hydrophilic surface: 126.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.