MMsINC Database Search


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MMsINC code: MMs02465487

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCNCC

InChI:

InChI=1/C18H18N2O4/c1-2-19-7-8-20-12-9-13(21)14-15(18(12)24)17(23)11-6-4-3-5-10(11)16(14)22/h3-6,9,19-21,24H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4287 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.05171	SlogP: 1.8946	Reactive groups: 0

Topological Properties
Globularity: 0.00828489	Sterimol/B1: 2.41536	Sterimol/B2: 2.50158	Sterimol/B3: 4.46685
Sterimol/B4: 4.72092	Sterimol/L: 19.7159

Surface and Volume Properties
Accessible surface: 579.133	Positive charged surface: 392.486	Negative charged surface: 186.647	Volume: 305.125
Hydrophobic surface: 379.526	Hydrophilic surface: 199.607

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02465488
NCID-ZINC05486690