MMsINC Database Search


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MMsINC code: MMs02814523

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1cc-2c(CCc3c-2nn(CCO)c3-c2ncccc2)cc1

InChI:

InChI=1/C19H19N3O2/c1-24-14-7-5-13-6-8-15-18(16(13)12-14)21-22(10-11-23)19(15)17-4-2-3-9-20-17/h2-5,7,9,12,23H,6,8,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5483 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.59614	SlogP: 2.97794	Reactive groups: 0

Topological Properties
Globularity: 0.0247593	Sterimol/B1: 2.7196	Sterimol/B2: 3.40506	Sterimol/B3: 4.61323
Sterimol/B4: 6.42849	Sterimol/L: 16.5162

Surface and Volume Properties
Accessible surface: 572.385	Positive charged surface: 418.3	Negative charged surface: 154.085	Volume: 312.5
Hydrophobic surface: 473.641	Hydrophilic surface: 98.744

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.