MMsINC Database Search


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MMsINC code: MMs01944211

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n1c(cc(nc1-n1nc(cc1C)C)N1CCCC1)-c1ccccc1

InChI:

InChI=1/C19H21N5/c1-14-12-15(2)24(22-14)19-20-17(16-8-4-3-5-9-16)13-18(21-19)23-10-6-7-11-23/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.591 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.8564	SlogP: 3.54634	Reactive groups: 0

Topological Properties
Globularity: 0.0344697	Sterimol/B1: 3.0995	Sterimol/B2: 3.12567	Sterimol/B3: 3.18676
Sterimol/B4: 10.1875	Sterimol/L: 15.1909

Surface and Volume Properties
Accessible surface: 591.728	Positive charged surface: 385.178	Negative charged surface: 201.014	Volume: 323.875
Hydrophobic surface: 521.14	Hydrophilic surface: 70.588

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.