MMsINC Database Search


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MMsINC code: MMs01943097

Type: Neutral
Formula: C₁₉H₂₂N₆

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2n1nc(cc1C)C)CCC)C)C

InChI:

InChI=1/C19H22N6/c1-6-7-15-10-16(24-14(5)9-13(4)22-24)25-19(21-15)17-11(2)8-12(3)20-18(17)23-25/h8-10H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8243 kcal/mol

Physical Properties
Molecular Weight: 334.427 g/mol	logS: -5.34643	SlogP: 3.91167	Reactive groups: 0

Topological Properties
Globularity: 0.0840963	Sterimol/B1: 1.99179	Sterimol/B2: 3.25994	Sterimol/B3: 4.62988
Sterimol/B4: 12.5838	Sterimol/L: 14.2012

Surface and Volume Properties
Accessible surface: 622.674	Positive charged surface: 399.161	Negative charged surface: 217.721	Volume: 338.25
Hydrophobic surface: 532.083	Hydrophilic surface: 90.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.