MMsINC Database Search


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MMsINC code: MMs00077936

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O1CCC(n2nc(c3c2nc(cc3C)C)C)CC1(C)C

InChI:

InChI=1/C16H23N3O/c1-10-8-11(2)17-15-14(10)12(3)18-19(15)13-6-7-20-16(4,5)9-13/h8,13H,6-7,9H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5106 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -3.99067	SlogP: 3.58216	Reactive groups: 0

Topological Properties
Globularity: 0.11878	Sterimol/B1: 3.71192	Sterimol/B2: 4.58801	Sterimol/B3: 4.63499
Sterimol/B4: 6.51186	Sterimol/L: 14.1704

Surface and Volume Properties
Accessible surface: 532.052	Positive charged surface: 374.837	Negative charged surface: 151.158	Volume: 282
Hydrophobic surface: 477.632	Hydrophilic surface: 54.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.