MMsINC Database Search


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MMsINC code: MMs01073680

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C1c2c(n(c3c2cccc3)C)CCC1CN(CC)CC

InChI:

InChI=1/C18H24N2O/c1-4-20(5-2)12-13-10-11-16-17(18(13)21)14-8-6-7-9-15(14)19(16)3/h6-9,13H,4-5,10-12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3144 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -2.72105	SlogP: 3.62437	Reactive groups: 0

Topological Properties
Globularity: 0.113949	Sterimol/B1: 2.35626	Sterimol/B2: 5.11438	Sterimol/B3: 5.2662
Sterimol/B4: 6.07606	Sterimol/L: 13.7262

Surface and Volume Properties
Accessible surface: 534.988	Positive charged surface: 389.025	Negative charged surface: 140.782	Volume: 301.5
Hydrophobic surface: 475.372	Hydrophilic surface: 59.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01073681
CHEMSTAR-ZINC00198405