MMsINC Database Search


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MMsINC code: MMs01942805

Type: Neutral
Formula: C₁₉H₂₅N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2NC1CCCC1)CCC)C)C

InChI:

InChI=1/C19H25N5/c1-4-7-15-11-16(21-14-8-5-6-9-14)24-19(22-15)17-12(2)10-13(3)20-18(17)23-24/h10-11,14,21H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 323.444 g/mol	logS: -5.31812	SlogP: 4.26494	Reactive groups: 0

Topological Properties
Globularity: 0.0470816	Sterimol/B1: 1.969	Sterimol/B2: 3.4341	Sterimol/B3: 3.56374
Sterimol/B4: 12.0068	Sterimol/L: 15.3737

Surface and Volume Properties
Accessible surface: 613.127	Positive charged surface: 429.211	Negative charged surface: 178.228	Volume: 333.5
Hydrophobic surface: 525.899	Hydrophilic surface: 87.228

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.