MMsINC Database Search


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MMsINC code: MMs00848718

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1c2c(cc(N)cc2)c(cc1N1CCC(CC1)C)C

InChI:

InChI=1/C16H21N3/c1-11-5-7-19(8-6-11)16-9-12(2)14-10-13(17)3-4-15(14)18-16/h3-4,9-11H,5-8,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5121 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -3.67626	SlogP: 3.36172	Reactive groups: 0

Topological Properties
Globularity: 0.0301163	Sterimol/B1: 2.19142	Sterimol/B2: 2.8738	Sterimol/B3: 3.3261
Sterimol/B4: 7.38607	Sterimol/L: 15.7037

Surface and Volume Properties
Accessible surface: 500.08	Positive charged surface: 364.664	Negative charged surface: 130.106	Volume: 268
Hydrophobic surface: 393.461	Hydrophilic surface: 106.619

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