MMsINC Database Search


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MMsINC code: MMs00084223

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C)c1ccc(NC2CC(Nc3c2cc(OC)cc3)C)cc1

InChI:

InChI=1/C18H22N2O2/c1-12-10-18(20-13-4-6-14(21-2)7-5-13)16-11-15(22-3)8-9-17(16)19-12/h4-9,11-12,18-20H,10H2,1-3H3/t12-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.663 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.52428	SlogP: 4.1566	Reactive groups: 0

Topological Properties
Globularity: 0.109718	Sterimol/B1: 2.53813	Sterimol/B2: 3.02669	Sterimol/B3: 4.7264
Sterimol/B4: 9.09951	Sterimol/L: 15.2408

Surface and Volume Properties
Accessible surface: 552.945	Positive charged surface: 418.959	Negative charged surface: 133.986	Volume: 301.125
Hydrophobic surface: 480.702	Hydrophilic surface: 72.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.