MMsINC Database Search


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MMsINC code: MMs01252245

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CCCCC)cccc2)C

InChI:

InChI=1/C16H23N3O/c1-4-5-8-11-19-15-10-7-6-9-14(15)18-16(19)12(2)17-13(3)20/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0976 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -3.57053	SlogP: 3.7855	Reactive groups: 0

Topological Properties
Globularity: 0.105447	Sterimol/B1: 3.18394	Sterimol/B2: 3.67403	Sterimol/B3: 3.98351
Sterimol/B4: 9.15762	Sterimol/L: 14.4842

Surface and Volume Properties
Accessible surface: 558.729	Positive charged surface: 368.944	Negative charged surface: 189.785	Volume: 291.25
Hydrophobic surface: 450.402	Hydrophilic surface: 108.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.