MMsINC Database Search


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MMsINC code: MMs02615058

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(CC1=Cc2c3N(CCCc3ccc2)C1=O)c1cccnc1C(OC)=O

InChI:

InChI=1/C20H18N2O4/c1-25-20(24)17-16(8-3-9-21-17)26-12-15-11-14-6-2-5-13-7-4-10-22(18(13)14)19(15)23/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3336 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -3.62566	SlogP: 2.62337	Reactive groups: 0

Topological Properties
Globularity: 0.0134188	Sterimol/B1: 2.0711	Sterimol/B2: 2.75951	Sterimol/B3: 3.01935
Sterimol/B4: 8.955	Sterimol/L: 16.0904

Surface and Volume Properties
Accessible surface: 596.751	Positive charged surface: 421.626	Negative charged surface: 175.125	Volume: 326.625
Hydrophobic surface: 510.022	Hydrophilic surface: 86.729

Pharmacophoric Properties
Hydrogen bond donors: 0	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.