MMsINC Database Search


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MMsINC code: MMs00976971

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-15-4-6-16(7-5-15)12-13-21-20(24)17-8-10-18(11-9-17)22-14-2-3-19(22)23/h4-11H,2-3,12-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5121 kcal/mol

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

Topological Properties
Globularity: 0.0238195	Sterimol/B1: 3.6089	Sterimol/B2: 3.62826	Sterimol/B3: 4.03119
Sterimol/B4: 4.39112	Sterimol/L: 21.0599

Surface and Volume Properties
Accessible surface: 616.607	Positive charged surface: 385.449	Negative charged surface: 231.159	Volume: 326.25
Hydrophobic surface: 540.424	Hydrophilic surface: 76.183

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.