MMsINC Database Search


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MMsINC code: MMs00596121

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(N(Cc1ccccc1)C1CCCc2c1[nH]c1c2cc(cc1)C)C

InChI:

InChI=1/C22H24N2O/c1-15-11-12-20-19(13-15)18-9-6-10-21(22(18)23-20)24(16(2)25)14-17-7-4-3-5-8-17/h3-5,7-8,11-13,21,23H,6,9-10,14H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1125 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.70443	SlogP: 5.26429	Reactive groups: 0

Topological Properties
Globularity: 0.162868	Sterimol/B1: 3.87787	Sterimol/B2: 4.25683	Sterimol/B3: 4.3362
Sterimol/B4: 7.62663	Sterimol/L: 13.8734

Surface and Volume Properties
Accessible surface: 576.13	Positive charged surface: 367.043	Negative charged surface: 205.719	Volume: 341.875
Hydrophobic surface: 536.215	Hydrophilic surface: 39.915

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

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Ions/Tautomers related molecules: no related molecules available.