MMsINC Database Search


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MMsINC code: MMs00836900

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(CC)CC)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-4-23(5-2)21(24)18-14-20(16-9-7-6-8-10-16)22-19-12-11-15(3)13-17(18)19/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4263 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.53708	SlogP: 4.69222	Reactive groups: 0

Topological Properties
Globularity: 0.109246	Sterimol/B1: 2.29527	Sterimol/B2: 4.81454	Sterimol/B3: 5.94483
Sterimol/B4: 8.20406	Sterimol/L: 14.6397

Surface and Volume Properties
Accessible surface: 591.24	Positive charged surface: 349.798	Negative charged surface: 233.656	Volume: 332.625
Hydrophobic surface: 508.027	Hydrophilic surface: 83.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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.