MMsINC Database Search


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MMsINC code: MMs02842848

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O(CCCC)c1c2c(cccc2)c(cc1)C(N(C)C)=N

InChI:

InChI=1/C17H22N2O/c1-4-5-12-20-16-11-10-15(17(18)19(2)3)13-8-6-7-9-14(13)16/h6-11,18H,4-5,12H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6594 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -4.59824	SlogP: 3.90567	Reactive groups: 0

Topological Properties
Globularity: 0.048629	Sterimol/B1: 3.64121	Sterimol/B2: 3.8507	Sterimol/B3: 3.9259
Sterimol/B4: 6.19405	Sterimol/L: 16.8612

Surface and Volume Properties
Accessible surface: 544.941	Positive charged surface: 403.427	Negative charged surface: 133.967	Volume: 289.625
Hydrophobic surface: 475.554	Hydrophilic surface: 69.387

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.