MMsINC Database Search


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MMsINC code: MMs02706329

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

o1c2c(nc1-c1cc(N)c(cc1)C)cc(cc2)C(CCC)C

InChI:

InChI=1/C19H22N2O/c1-4-5-12(2)14-8-9-18-17(11-14)21-19(22-18)15-7-6-13(3)16(20)10-15/h6-12H,4-5,20H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6354 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -7.1167	SlogP: 5.28902	Reactive groups: 0

Topological Properties
Globularity: 0.0375216	Sterimol/B1: 2.37921	Sterimol/B2: 3.80082	Sterimol/B3: 4.88068
Sterimol/B4: 5.94948	Sterimol/L: 19.1107

Surface and Volume Properties
Accessible surface: 590.797	Positive charged surface: 390.368	Negative charged surface: 200.429	Volume: 307.625
Hydrophobic surface: 458.288	Hydrophilic surface: 132.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.