MMsINC Database Search


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MMsINC code: MMs01885743

Type: Neutral
Formula: C₁₉H₂₅N₅O₃

SMILES:

O1CCN(CC1)c1nc(cc(n1)N\N=C(/C)\c1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C19H25N5O3/c1-13-11-18(21-19(20-13)24-7-9-27-10-8-24)23-22-14(2)15-5-6-16(25-3)17(12-15)26-4/h5-6,11-12H,7-10H2,1-4H3,(H,20,21,23)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.089 kcal/mol

Physical Properties
Molecular Weight: 371.441 g/mol	logS: -3.76197	SlogP: 2.47492	Reactive groups: 0

Topological Properties
Globularity: 0.0210719	Sterimol/B1: 2.44393	Sterimol/B2: 2.75162	Sterimol/B3: 3.37093
Sterimol/B4: 8.80159	Sterimol/L: 17.3844

Surface and Volume Properties
Accessible surface: 643.732	Positive charged surface: 499.712	Negative charged surface: 144.02	Volume: 361.125
Hydrophobic surface: 553.117	Hydrophilic surface: 90.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.