MMsINC Database Search


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MMsINC code: MMs00219254

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C19H23N5O3/c1-13(9-10-14-7-5-4-6-8-14)21-15(25)11-24-12-20-17-16(24)18(26)23(3)19(27)22(17)2/h4-8,12-13H,9-11H2,1-3H3,(H,21,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8661 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -3.21925	SlogP: 1.92877	Reactive groups: 0

Topological Properties
Globularity: 0.064826	Sterimol/B1: 2.02398	Sterimol/B2: 2.41604	Sterimol/B3: 5.19111
Sterimol/B4: 8.79702	Sterimol/L: 18.6079

Surface and Volume Properties
Accessible surface: 662.012	Positive charged surface: 477.611	Negative charged surface: 184.401	Volume: 353
Hydrophobic surface: 525.883	Hydrophilic surface: 136.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.