MMsINC Database Search


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MMsINC code: MMs00711481

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

ONC=1c2[nH]c3c(cc(cc3)C3CCCCC3)c2CCC=1

InChI:

InChI=1/C18H22N2O/c21-20-17-8-4-7-14-15-11-13(12-5-2-1-3-6-12)9-10-16(15)19-18(14)17/h8-12,19-21H,1-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9007 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.88115	SlogP: 4.48147	Reactive groups: 0

Topological Properties
Globularity: 0.0502809	Sterimol/B1: 3.10391	Sterimol/B2: 3.34212	Sterimol/B3: 3.87456
Sterimol/B4: 6.19831	Sterimol/L: 16.9841

Surface and Volume Properties
Accessible surface: 529.508	Positive charged surface: 382.116	Negative charged surface: 141.581	Volume: 288.25
Hydrophobic surface: 420.783	Hydrophilic surface: 108.725

Pharmacophoric Properties
Hydrogen bond donors: 3	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.