MMsINC Database Search


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MMsINC code: MMs00622001

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)CCCc1ccccc1

InChI:

InChI=1/C18H22N2O/c1-20(2)17-13-11-16(12-14-17)19-18(21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3635 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.74089	SlogP: 3.71397	Reactive groups: 0

Topological Properties
Globularity: 0.0360263	Sterimol/B1: 2.04824	Sterimol/B2: 3.40596	Sterimol/B3: 4.11391
Sterimol/B4: 6.52159	Sterimol/L: 18.5699

Surface and Volume Properties
Accessible surface: 573.771	Positive charged surface: 407.562	Negative charged surface: 166.209	Volume: 301.125
Hydrophobic surface: 531.426	Hydrophilic surface: 42.345

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.