MMsINC Database Search


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MMsINC code: MMs01631711

Type: Neutral
Formula: C₁₉H₂₆N₄O₄

SMILES:

O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)CCc1ccccc1)CCOC

InChI:

InChI=1/C19H26N4O4/c1-3-11-23-17(20)16(18(25)21-19(23)26)22(12-13-27-2)15(24)10-9-14-7-5-4-6-8-14/h4-8H,3,9-13,20H2,1-2H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6854 kcal/mol

Physical Properties
Molecular Weight: 374.441 g/mol	logS: -2.86822	SlogP: 1.18377	Reactive groups: 0

Topological Properties
Globularity: 0.0814986	Sterimol/B1: 2.9559	Sterimol/B2: 3.5742	Sterimol/B3: 4.19328
Sterimol/B4: 8.36621	Sterimol/L: 18.0698

Surface and Volume Properties
Accessible surface: 641.74	Positive charged surface: 448.053	Negative charged surface: 193.687	Volume: 362
Hydrophobic surface: 466.351	Hydrophilic surface: 175.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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.