MMsINC Database Search


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MMsINC code: MMs00837632

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(c1ccc(cc1)C(C)(C)C)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C21H22N2O2/c1-14-13-19(23-20(22-14)17-7-5-6-8-18(17)24)25-16-11-9-15(10-12-16)21(2,3)4/h5-13,24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.631 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -7.03839	SlogP: 5.24742	Reactive groups: 0

Topological Properties
Globularity: 0.0804587	Sterimol/B1: 2.4354	Sterimol/B2: 3.00345	Sterimol/B3: 4.44374
Sterimol/B4: 9.8193	Sterimol/L: 14.8997

Surface and Volume Properties
Accessible surface: 608.016	Positive charged surface: 380.647	Negative charged surface: 221.938	Volume: 338.625
Hydrophobic surface: 511.843	Hydrophilic surface: 96.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.