MMsINC Database Search


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MMsINC code: MMs02664080

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(NCc1cccnc1)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C19H24N2O/c1-14(2)11-16-6-8-18(9-7-16)15(3)19(22)21-13-17-5-4-10-20-12-17/h4-10,12,14-15H,11,13H2,1-3H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0602 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.32359	SlogP: 3.96637	Reactive groups: 0

Topological Properties
Globularity: 0.0496102	Sterimol/B1: 2.90198	Sterimol/B2: 3.33291	Sterimol/B3: 4.1509
Sterimol/B4: 4.6151	Sterimol/L: 19.6001

Surface and Volume Properties
Accessible surface: 590.234	Positive charged surface: 411.89	Negative charged surface: 178.344	Volume: 316.5
Hydrophobic surface: 478.687	Hydrophilic surface: 111.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.