MMsINC Database Search


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MMsINC code: MMs02646788

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1CCCC1CN(Cc1occc1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H24N2O3/c1-2-15-7-9-16(10-8-15)20-19(22)21(13-17-5-3-11-23-17)14-18-6-4-12-24-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7727 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.52583	SlogP: 4.32147	Reactive groups: 0

Topological Properties
Globularity: 0.0788942	Sterimol/B1: 3.12256	Sterimol/B2: 4.42936	Sterimol/B3: 4.70713
Sterimol/B4: 7.19456	Sterimol/L: 17.3561

Surface and Volume Properties
Accessible surface: 622.919	Positive charged surface: 418.176	Negative charged surface: 204.743	Volume: 331.5
Hydrophobic surface: 558.418	Hydrophilic surface: 64.501

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.