MMsINC Database Search


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MMsINC code: MMs02502588

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCCNc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C17H18N2O/c1-20-12-6-11-18-17-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)17/h2-5,7-10H,6,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.186 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.96097	SlogP: 3.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0550937	Sterimol/B1: 2.2341	Sterimol/B2: 3.79083	Sterimol/B3: 5.94788
Sterimol/B4: 6.11865	Sterimol/L: 14.7105

Surface and Volume Properties
Accessible surface: 522.527	Positive charged surface: 355.83	Negative charged surface: 158.265	Volume: 274.75
Hydrophobic surface: 469.176	Hydrophilic surface: 53.351

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.