MMsINC Database Search


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MMsINC code: MMs00084225

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)=101.289 kcal/mol

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

Topological Properties
Globularity: 0.161643	Sterimol/B1: 2.15049	Sterimol/B2: 2.59731	Sterimol/B3: 6.11901
Sterimol/B4: 9.10885	Sterimol/L: 14.1199

Surface and Volume Properties
Accessible surface: 549.008	Positive charged surface: 412.799	Negative charged surface: 136.209	Volume: 299.875
Hydrophobic surface: 473.264	Hydrophilic surface: 75.744

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.