MMsINC Database Search


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MMsINC code: MMs00117715

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(CCc2ccccc2)C)c1C

InChI:

InChI=1/C21H22N2O2/c1-15(13-14-17-9-5-3-6-10-17)22-21(24)19-16(2)25-23-20(19)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3936 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.24428	SlogP: 4.40109	Reactive groups: 0

Topological Properties
Globularity: 0.13167	Sterimol/B1: 2.74002	Sterimol/B2: 3.50391	Sterimol/B3: 4.59937
Sterimol/B4: 9.48568	Sterimol/L: 14.9327

Surface and Volume Properties
Accessible surface: 594.827	Positive charged surface: 318.615	Negative charged surface: 276.212	Volume: 340.625
Hydrophobic surface: 515.735	Hydrophilic surface: 79.092

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.