MMsINC Database Search


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MMsINC code: MMs03866455

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

Oc1c2ncccc2c(cc1)CNC1CCCCCCC1

InChI:

InChI=1/C18H24N2O/c21-17-11-10-14(16-9-6-12-19-18(16)17)13-20-15-7-4-2-1-3-5-8-15/h6,9-12,15,20-21H,1-5,7-8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.511 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.85355	SlogP: 4.4093	Reactive groups: 0

Topological Properties
Globularity: 0.0740545	Sterimol/B1: 2.50493	Sterimol/B2: 3.46864	Sterimol/B3: 3.57421
Sterimol/B4: 7.37802	Sterimol/L: 14.8262

Surface and Volume Properties
Accessible surface: 529.916	Positive charged surface: 373.758	Negative charged surface: 151.436	Volume: 295.75
Hydrophobic surface: 446.407	Hydrophilic surface: 83.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03866456
PUBCHEM-ZINC06815918