MMsINC Database Search


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MMsINC code: MMs01794043

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C18H20N4O4/c1-21-16(23)13(17(24)22(2)18(21)25)15-14-10(6-7-19-15)11-8-9(26-3)4-5-12(11)20-14/h4-5,8,13,15,19-20H,6-7H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2727 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -2.2842	SlogP: 1.12537	Reactive groups: 0

Topological Properties
Globularity: 0.121768	Sterimol/B1: 2.13456	Sterimol/B2: 2.55321	Sterimol/B3: 6.41595
Sterimol/B4: 7.04707	Sterimol/L: 17.3733

Surface and Volume Properties
Accessible surface: 570.449	Positive charged surface: 434.455	Negative charged surface: 130.81	Volume: 320
Hydrophobic surface: 452.875	Hydrophilic surface: 117.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01794044
IBS-ZINC02136906