MMsINC Database Search


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MMsINC code: MMs00097271

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1cc(nc2c1cccc2)CC(C)C

InChI:

InChI=1/C21H22N2O/c1-14(2)12-17-13-19(18-6-4-5-7-20(18)22-17)21(24)23-16-10-8-15(3)9-11-16/h4-11,13-14H,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.129 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.96293	SlogP: 4.99399	Reactive groups: 0

Topological Properties
Globularity: 0.031749	Sterimol/B1: 2.77788	Sterimol/B2: 3.50899	Sterimol/B3: 4.73417
Sterimol/B4: 7.40601	Sterimol/L: 16.9148

Surface and Volume Properties
Accessible surface: 601.54	Positive charged surface: 367.287	Negative charged surface: 229.271	Volume: 327.875
Hydrophobic surface: 525.312	Hydrophilic surface: 76.228

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.