MMsINC Database Search


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MMsINC code: MMs03798932

Type: Neutral
Formula: C₁₉H₂₃N₅O₄

SMILES:

O=C1N(CC(=O)NCC)C(=O)N(c2ncn(c12)CCOC)Cc1ccccc1

InChI:

InChI=1/C19H23N5O4/c1-3-20-15(25)12-24-18(26)16-17(21-13-22(16)9-10-28-2)23(19(24)27)11-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6636 kcal/mol

Physical Properties
Molecular Weight: 385.424 g/mol	logS: -3.09865	SlogP: 1.7808	Reactive groups: 0

Topological Properties
Globularity: 0.136758	Sterimol/B1: 3.64363	Sterimol/B2: 4.42292	Sterimol/B3: 6.15318
Sterimol/B4: 8.72445	Sterimol/L: 16.4736

Surface and Volume Properties
Accessible surface: 665.63	Positive charged surface: 493.811	Negative charged surface: 171.818	Volume: 363
Hydrophobic surface: 521.18	Hydrophilic surface: 144.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.