MMsINC Database Search


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MMsINC code: MMs00127514

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O/c1-4-15(3)22-21(24)18-13-20(16-11-9-14(2)10-12-16)23-19-8-6-5-7-17(18)19/h5-13,15H,4H2,1-3H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8149 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.84484	SlogP: 4.73852	Reactive groups: 0

Topological Properties
Globularity: 0.0641763	Sterimol/B1: 1.969	Sterimol/B2: 2.47584	Sterimol/B3: 5.61492
Sterimol/B4: 10.5548	Sterimol/L: 15.0982

Surface and Volume Properties
Accessible surface: 601.868	Positive charged surface: 356.94	Negative charged surface: 234.276	Volume: 330.125
Hydrophobic surface: 517.433	Hydrophilic surface: 84.435

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.