MMsINC Database Search


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MMsINC code: MMs02666166

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NC1CCCCC1)\C(=C/c1c2c(n(c1)C)cccc2)\C#N

InChI:

InChI=1/C19H21N3O/c1-22-13-15(17-9-5-6-10-18(17)22)11-14(12-20)19(23)21-16-7-3-2-4-8-16/h5-6,9-11,13,16H,2-4,7-8H2,1H3,(H,21,23)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6478 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.07884	SlogP: 3.89338	Reactive groups: 0

Topological Properties
Globularity: 0.123053	Sterimol/B1: 2.23641	Sterimol/B2: 2.39778	Sterimol/B3: 5.93595
Sterimol/B4: 9.11718	Sterimol/L: 15.1623

Surface and Volume Properties
Accessible surface: 576.788	Positive charged surface: 384.703	Negative charged surface: 187.495	Volume: 314.25
Hydrophobic surface: 478.671	Hydrophilic surface: 98.117

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.