MMsINC Database Search


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MMsINC code: MMs00662849

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H22N4O4/c1-24-14-11-13(12-15(25-2)16(14)26-3)17(23)21-7-9-22(10-8-21)18-19-5-4-6-20-18/h4-6,11-12H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.286 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -2.95135	SlogP: 1.4648	Reactive groups: 0

Topological Properties
Globularity: 0.113247	Sterimol/B1: 2.16765	Sterimol/B2: 3.03792	Sterimol/B3: 5.46034
Sterimol/B4: 9.43953	Sterimol/L: 17.3291

Surface and Volume Properties
Accessible surface: 621.238	Positive charged surface: 530.76	Negative charged surface: 90.4783	Volume: 337.75
Hydrophobic surface: 535.393	Hydrophilic surface: 85.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.