MMsINC Database Search


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MMsINC code: MMs00866600

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1cc2nc3c4c(n(c3nc2cc1OC)CCC)cccc4

InChI:

InChI=1/C19H19N3O2/c1-4-9-22-15-8-6-5-7-12(15)18-19(22)21-14-11-17(24-3)16(23-2)10-13(14)20-18/h5-8,10-11H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0384 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.02283	SlogP: 4.4313	Reactive groups: 0

Topological Properties
Globularity: 0.0260388	Sterimol/B1: 2.14831	Sterimol/B2: 2.45582	Sterimol/B3: 3.32503
Sterimol/B4: 9.64454	Sterimol/L: 15.1647

Surface and Volume Properties
Accessible surface: 582.445	Positive charged surface: 421.076	Negative charged surface: 156.18	Volume: 313.375
Hydrophobic surface: 502.913	Hydrophilic surface: 79.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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.