MMsINC Database Search


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MMsINC code: MMs00977022

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-15-7-9-16(10-8-15)11-12-21-20(24)17-4-2-5-18(14-17)22-13-3-6-19(22)23/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3057 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.16293	SlogP: 3.09429	Reactive groups: 0

Topological Properties
Globularity: 0.0260554	Sterimol/B1: 3.24563	Sterimol/B2: 3.606	Sterimol/B3: 3.64524
Sterimol/B4: 6.47277	Sterimol/L: 20.5865

Surface and Volume Properties
Accessible surface: 621.529	Positive charged surface: 388.076	Negative charged surface: 233.453	Volume: 325.75
Hydrophobic surface: 543.562	Hydrophilic surface: 77.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.