MMsINC Database Search


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MMsINC code: MMs01009083

Type: Neutral
Formula: C₁₆H₂₃N₃

SMILES:

n1c2c(n(CC)c1C(N1CCCCC1)C)cccc2

InChI:

InChI=1/C16H23N3/c1-3-19-15-10-6-5-9-14(15)17-16(19)13(2)18-11-7-4-8-12-18/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9574 kcal/mol

Physical Properties
Molecular Weight: 257.381 g/mol	logS: -2.81043	SlogP: 3.965	Reactive groups: 0

Topological Properties
Globularity: 0.130613	Sterimol/B1: 2.31549	Sterimol/B2: 2.56436	Sterimol/B3: 5.49228
Sterimol/B4: 7.78005	Sterimol/L: 13.8257

Surface and Volume Properties
Accessible surface: 504.229	Positive charged surface: 360.576	Negative charged surface: 143.653	Volume: 275.625
Hydrophobic surface: 450.948	Hydrophilic surface: 53.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01009085
CHEMDIV-ZINC06745989