MMsINC Database Search


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MMsINC code: MMs01386549

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)COc1ccc(cc1)-c1ccc(cc1)C#N)C

InChI:

InChI=1/C21H22N2O3/c1-15-12-23(13-16(2)26-15)21(24)14-25-20-9-7-19(8-10-20)18-5-3-17(11-22)4-6-18/h3-10,15-16H,12-14H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.604 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.22505	SlogP: 3.23988	Reactive groups: 0

Topological Properties
Globularity: 0.0226743	Sterimol/B1: 3.39562	Sterimol/B2: 3.61479	Sterimol/B3: 4.19271
Sterimol/B4: 4.85551	Sterimol/L: 21.7048

Surface and Volume Properties
Accessible surface: 636.91	Positive charged surface: 372.385	Negative charged surface: 253.168	Volume: 345.625
Hydrophobic surface: 466.446	Hydrophilic surface: 170.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.