MMsINC Database Search


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MMsINC code: MMs02134380

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O1C(CN(CC1C)c1ncnc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C16H21N3O3/c1-10-7-19(8-11(2)22-10)16-12-5-14(20-3)15(21-4)6-13(12)17-9-18-16/h5-6,9-11H,7-8H2,1-4H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.688 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.41975	SlogP: 2.2606	Reactive groups: 0

Topological Properties
Globularity: 0.128074	Sterimol/B1: 2.44611	Sterimol/B2: 5.52167	Sterimol/B3: 5.89468
Sterimol/B4: 6.24869	Sterimol/L: 15.1389

Surface and Volume Properties
Accessible surface: 536.021	Positive charged surface: 434.15	Negative charged surface: 97.5814	Volume: 293.75
Hydrophobic surface: 401.724	Hydrophilic surface: 134.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.