MMsINC Database Search


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MMsINC code: MMs01763593

Type: Neutral
Formula: C₁₉H₂₅N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N(CCO)CCO)C

InChI:

InChI=1/C19H25N5O4/c1-22-16-15(17(27)21-19(22)28)24(9-5-8-14-6-3-2-4-7-14)18(20-16)23(10-12-25)11-13-26/h2-4,6-7,25-26H,5,8-13H2,1H3,(H,21,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9278 kcal/mol

Physical Properties
Molecular Weight: 387.44 g/mol	logS: -2.94953	SlogP: 0.87287	Reactive groups: 0

Topological Properties
Globularity: 0.147468	Sterimol/B1: 2.53942	Sterimol/B2: 4.13597	Sterimol/B3: 5.70476
Sterimol/B4: 8.46408	Sterimol/L: 15.2907

Surface and Volume Properties
Accessible surface: 648.138	Positive charged surface: 476.561	Negative charged surface: 171.577	Volume: 364.375
Hydrophobic surface: 439.01	Hydrophilic surface: 209.128

Pharmacophoric Properties
Hydrogen bond donors: 3	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.