MMsINC Database Search


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MMsINC code: MMs00073535

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CC(C)C)c1ccccc1

InChI:

InChI=1/C21H22N2O2/c1-14(2)13-18(24)23-19(15-7-4-3-5-8-15)17-11-10-16-9-6-12-22-20(16)21(17)25/h3-12,14,19,25H,13H2,1-2H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7288 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.76507	SlogP: 4.2876	Reactive groups: 0

Topological Properties
Globularity: 0.138038	Sterimol/B1: 2.39133	Sterimol/B2: 2.55617	Sterimol/B3: 5.68946
Sterimol/B4: 8.65526	Sterimol/L: 16.7096

Surface and Volume Properties
Accessible surface: 603.817	Positive charged surface: 384.434	Negative charged surface: 213.916	Volume: 337.5
Hydrophobic surface: 492.673	Hydrophilic surface: 111.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.