MMsINC Database Search


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MMsINC code: MMs01943306

Type: Neutral
Formula: C₁₉H₂₇N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2NCCC(C)C)CCC)C)C

InChI:

InChI=1/C19H27N5/c1-6-7-15-11-16(20-9-8-12(2)3)24-19(22-15)17-13(4)10-14(5)21-18(17)23-24/h10-12,20H,6-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4022 kcal/mol

Physical Properties
Molecular Weight: 325.46 g/mol	logS: -5.92162	SlogP: 4.36844	Reactive groups: 0

Topological Properties
Globularity: 0.0258388	Sterimol/B1: 1.969	Sterimol/B2: 2.77414	Sterimol/B3: 3.42002
Sterimol/B4: 12.1797	Sterimol/L: 16.8466

Surface and Volume Properties
Accessible surface: 631.542	Positive charged surface: 438.746	Negative charged surface: 186.883	Volume: 343.75
Hydrophobic surface: 498.469	Hydrophilic surface: 133.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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.