MMsINC Database Search


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MMsINC code: MMs02641384

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NC(C)C)cccc2

InChI:

InChI=1/C16H21N3O2/c1-11(2)17-15(20)12-6-5-9-19(10-12)16-18-13-7-3-4-8-14(13)21-16/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1785 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.67989	SlogP: 2.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0587912	Sterimol/B1: 2.38322	Sterimol/B2: 2.81472	Sterimol/B3: 4.65749
Sterimol/B4: 8.04343	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 546.888	Positive charged surface: 384.127	Negative charged surface: 162.761	Volume: 286.75
Hydrophobic surface: 427.12	Hydrophilic surface: 119.768

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.