MMsINC Database Search


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MMsINC code: MMs00817870

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O(CC=C)c1ccccc1CN1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C22H28N2O/c1-4-15-25-22-8-6-5-7-20(22)17-23-11-13-24(14-12-23)21-16-18(2)9-10-19(21)3/h4-10,16H,1,11-15,17H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.008 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.30792	SlogP: 4.45684	Reactive groups: 0

Topological Properties
Globularity: 0.12728	Sterimol/B1: 2.7218	Sterimol/B2: 3.10537	Sterimol/B3: 5.78623
Sterimol/B4: 8.25257	Sterimol/L: 15.5596

Surface and Volume Properties
Accessible surface: 643.344	Positive charged surface: 436.634	Negative charged surface: 206.71	Volume: 362.375
Hydrophobic surface: 570.266	Hydrophilic surface: 73.078

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

MMs00817871
CHEMBRIDGE-ZINC04980479