MMsINC Database Search


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MMsINC code: MMs01004641

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)Nc2nc3cc(NC(=O)CCCCCC)c(cc3nc12)C

InChI:

InChI=1/C19H23N5O3/c1-4-5-6-7-8-15(25)20-12-10-14-13(9-11(12)2)21-16-17(22-14)23-19(27)24(3)18(16)26/h9-10H,4-8H2,1-3H3,(H,20,25)(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6815 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.22786	SlogP: 3.46462	Reactive groups: 0

Topological Properties
Globularity: 0.0112408	Sterimol/B1: 2.54142	Sterimol/B2: 3.17799	Sterimol/B3: 3.23459
Sterimol/B4: 8.51778	Sterimol/L: 21.4319

Surface and Volume Properties
Accessible surface: 665.723	Positive charged surface: 473.596	Negative charged surface: 192.127	Volume: 346.375
Hydrophobic surface: 435.852	Hydrophilic surface: 229.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.