MMsINC Database Search


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MMsINC code: MMs01002001

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1c2c(cc(N)cc2)c(cc1N1CC(CCC1)C)C

InChI:

InChI=1/C16H21N3/c1-11-4-3-7-19(10-11)16-8-12(2)14-9-13(17)5-6-15(14)18-16/h5-6,8-9,11H,3-4,7,10,17H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5214 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -3.36281	SlogP: 3.36172	Reactive groups: 0

Topological Properties
Globularity: 0.0354783	Sterimol/B1: 2.32997	Sterimol/B2: 2.6419	Sterimol/B3: 3.48354
Sterimol/B4: 7.48939	Sterimol/L: 14.6939

Surface and Volume Properties
Accessible surface: 504.05	Positive charged surface: 362.371	Negative charged surface: 136.368	Volume: 266.875
Hydrophobic surface: 397.091	Hydrophilic surface: 106.959

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