MMsINC Database Search


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MMsINC code: MMs03612773

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(N(CC)CC)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2O/c1-3-20(4-2)18(21)19-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9591 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.68856	SlogP: 3.9229	Reactive groups: 0

Topological Properties
Globularity: 0.278518	Sterimol/B1: 2.40315	Sterimol/B2: 5.25881	Sterimol/B3: 6.25019
Sterimol/B4: 6.29456	Sterimol/L: 12.8585

Surface and Volume Properties
Accessible surface: 547.452	Positive charged surface: 335.873	Negative charged surface: 211.58	Volume: 302.75
Hydrophobic surface: 481.55	Hydrophilic surface: 65.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.