MMsINC Database Search


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MMsINC code: MMs00873675

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C19H23N5O3/c1-4-5-6-13-7-9-14(10-8-13)21-15(25)11-24-12-20-17-16(24)18(26)23(3)19(27)22(17)2/h7-10,12H,4-6,11H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1477 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.70434	SlogP: 2.77257	Reactive groups: 0

Topological Properties
Globularity: 0.0700918	Sterimol/B1: 3.62293	Sterimol/B2: 3.92647	Sterimol/B3: 4.912
Sterimol/B4: 5.67108	Sterimol/L: 20.1701

Surface and Volume Properties
Accessible surface: 665.024	Positive charged surface: 497.607	Negative charged surface: 167.417	Volume: 351.875
Hydrophobic surface: 518.929	Hydrophilic surface: 146.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.