MMsINC Database Search


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MMsINC code: MMs00909770

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1cccnc1)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C18H22N2O/c1-2-3-4-5-7-15-9-11-16(12-10-15)18(21)20-17-8-6-13-19-14-17/h6,8-14H,2-5,7H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3616 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -5.14675	SlogP: 4.45667	Reactive groups: 0

Topological Properties
Globularity: 0.0343191	Sterimol/B1: 2.52415	Sterimol/B2: 2.92288	Sterimol/B3: 4.6539
Sterimol/B4: 5.29774	Sterimol/L: 20.7363

Surface and Volume Properties
Accessible surface: 588.988	Positive charged surface: 409.397	Negative charged surface: 179.591	Volume: 302.25
Hydrophobic surface: 511.038	Hydrophilic surface: 77.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.