MMsINC Database Search


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MMsINC code: MMs00842439

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H22N2O/c1-13(2)22-21(24)18-12-20(16-10-9-14(3)15(4)11-16)23-19-8-6-5-7-17(18)19/h5-13H,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9514 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -6.11699	SlogP: 4.65684	Reactive groups: 0

Topological Properties
Globularity: 0.028665	Sterimol/B1: 3.09113	Sterimol/B2: 3.26427	Sterimol/B3: 3.41139
Sterimol/B4: 9.83721	Sterimol/L: 15.1692

Surface and Volume Properties
Accessible surface: 597.725	Positive charged surface: 351.283	Negative charged surface: 236.4	Volume: 332.125
Hydrophobic surface: 512.134	Hydrophilic surface: 85.591

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.