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MMsINC code: MMs02350091

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O(C)c1cc2n(c3c(c2cc1)cccc3)CCCN(C)C

InChI:

InChI=1/C18H22N2O/c1-19(2)11-6-12-20-17-8-5-4-7-15(17)16-10-9-14(21-3)13-18(16)20/h4-5,7-10,13H,6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9739 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.56551	SlogP: 4.0212	Reactive groups: 0

Topological Properties
Globularity: 0.0644395	Sterimol/B1: 2.34949	Sterimol/B2: 4.57533	Sterimol/B3: 4.82467
Sterimol/B4: 8.69124	Sterimol/L: 13.9939

Surface and Volume Properties
Accessible surface: 556.164	Positive charged surface: 410.163	Negative charged surface: 135.364	Volume: 299.875
Hydrophobic surface: 542.72	Hydrophilic surface: 13.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02350092
NCID-ZINC01726389