MMsINC Database Search


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MMsINC code: MMs00276551

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCn1c2c(nc1CCCO)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-15-8-10-16(11-9-15)23-14-12-21-18-6-3-2-5-17(18)20-19(21)7-4-13-22/h2-3,5-6,8-11,22H,4,7,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6137 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.88331	SlogP: 3.61499	Reactive groups: 0

Topological Properties
Globularity: 0.110078	Sterimol/B1: 2.5838	Sterimol/B2: 4.95365	Sterimol/B3: 5.31061
Sterimol/B4: 7.7216	Sterimol/L: 15.8575

Surface and Volume Properties
Accessible surface: 601.914	Positive charged surface: 385.454	Negative charged surface: 216.46	Volume: 317.25
Hydrophobic surface: 518.154	Hydrophilic surface: 83.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.