MMsINC Database Search


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MMsINC code: MMs01922216

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCOC(C)C

InChI:

InChI=1/C17H21N3O2/c1-11(2)22-8-4-7-20-10-18-15-13-9-12(3)5-6-14(13)19-16(15)17(20)21/h5-6,9-11,19H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.578 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.89731	SlogP: 3.40702	Reactive groups: 0

Topological Properties
Globularity: 0.0380396	Sterimol/B1: 2.47149	Sterimol/B2: 3.25314	Sterimol/B3: 4.28637
Sterimol/B4: 5.69191	Sterimol/L: 18.8949

Surface and Volume Properties
Accessible surface: 587.973	Positive charged surface: 393.29	Negative charged surface: 189.054	Volume: 299.625
Hydrophobic surface: 438.649	Hydrophilic surface: 149.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.