MMsINC Database Search


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MMsINC code: MMs01717612

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N1CCC(CC1)C(OC)=O

InChI:

InChI=1/C18H22N4O4/c1-26-17(24)13-7-9-21(10-8-13)14-15(19)22(18(25)20-16(14)23)11-12-5-3-2-4-6-12/h2-6,13H,7-11,19H2,1H3,(H,20,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9957 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -2.80155	SlogP: 1.0176	Reactive groups: 0

Topological Properties
Globularity: 0.0872966	Sterimol/B1: 2.57287	Sterimol/B2: 4.40409	Sterimol/B3: 4.68384
Sterimol/B4: 5.24346	Sterimol/L: 17.7407

Surface and Volume Properties
Accessible surface: 595.801	Positive charged surface: 423.036	Negative charged surface: 172.765	Volume: 333.625
Hydrophobic surface: 416.007	Hydrophilic surface: 179.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.