MMsINC Database Search


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MMsINC code: MMs03292700

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(C)c1cc(cc(\N=C\c2ncccc2)c1O)C1CCCCC1

InChI:

InChI=1/C19H22N2O2/c1-23-18-12-15(14-7-3-2-4-8-14)11-17(19(18)22)21-13-16-9-5-6-10-20-16/h5-6,9-14,22H,2-4,7-8H2,1H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.434 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.84081	SlogP: 4.5941	Reactive groups: 0

Topological Properties
Globularity: 0.0739593	Sterimol/B1: 2.55196	Sterimol/B2: 3.13316	Sterimol/B3: 4.21114
Sterimol/B4: 10.0992	Sterimol/L: 15.2035

Surface and Volume Properties
Accessible surface: 602.801	Positive charged surface: 454.29	Negative charged surface: 148.51	Volume: 314
Hydrophobic surface: 509.411	Hydrophilic surface: 93.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.