MMsINC Database Search


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MMsINC code: MMs00707651

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C19H23N5O2/c1-3-4-6-13-7-9-14(10-8-13)23-11-5-12-24-15-16(20-18(23)24)22(2)19(26)21-17(15)25/h7-10H,3-6,11-12H2,1-2H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.564 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -5.51752	SlogP: 3.33347	Reactive groups: 0

Topological Properties
Globularity: 0.0319997	Sterimol/B1: 2.19835	Sterimol/B2: 4.42159	Sterimol/B3: 4.88562
Sterimol/B4: 6.94701	Sterimol/L: 17.8219

Surface and Volume Properties
Accessible surface: 609.516	Positive charged surface: 438.779	Negative charged surface: 170.736	Volume: 338.125
Hydrophobic surface: 439.344	Hydrophilic surface: 170.172

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.