MMsINC Database Search


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MMsINC code: MMs01050509

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)NCCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9021 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.02263	SlogP: 2.63306	Reactive groups: 0

Topological Properties
Globularity: 0.0794565	Sterimol/B1: 2.39268	Sterimol/B2: 4.58154	Sterimol/B3: 5.2107
Sterimol/B4: 5.22649	Sterimol/L: 17.4824

Surface and Volume Properties
Accessible surface: 608.488	Positive charged surface: 379.278	Negative charged surface: 229.21	Volume: 326.375
Hydrophobic surface: 530.563	Hydrophilic surface: 77.925

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.