MMsINC Database Search


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MMsINC code: MMs02046117

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1N(CC)CC)-c1ccc(cc1)C

InChI:

InChI=1/C16H19N5/c1-4-20(5-2)15-14-10-19-21(16(14)18-11-17-15)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.653 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.41984	SlogP: 2.97012	Reactive groups: 0

Topological Properties
Globularity: 0.0445732	Sterimol/B1: 2.41408	Sterimol/B2: 3.04203	Sterimol/B3: 4.51492
Sterimol/B4: 6.12076	Sterimol/L: 15.982

Surface and Volume Properties
Accessible surface: 531.655	Positive charged surface: 365.993	Negative charged surface: 161.181	Volume: 286
Hydrophobic surface: 420.756	Hydrophilic surface: 110.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.