MMsINC Database Search


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MMsINC code: MMs01203303

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)C(C)C)c1nn(C)c(c1)C

InChI:

InChI=1/C16H21N3O/c1-12(2)19(11-14-8-6-5-7-9-14)16(20)15-10-13(3)18(4)17-15/h5-10,12H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.488 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.6437	SlogP: 3.40492	Reactive groups: 0

Topological Properties
Globularity: 0.127026	Sterimol/B1: 3.27574	Sterimol/B2: 3.63804	Sterimol/B3: 4.03218
Sterimol/B4: 6.76775	Sterimol/L: 14.1318

Surface and Volume Properties
Accessible surface: 518.028	Positive charged surface: 348.467	Negative charged surface: 169.562	Volume: 283.75
Hydrophobic surface: 438.159	Hydrophilic surface: 79.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.