MMsINC Database Search


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MMsINC code: MMs01646895

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O=C1N(CCOC(=O)c2cc3c([nH]c(C)c3C)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H18N2O4/c1-12-13(2)22-18-8-7-14(11-17(12)18)21(26)27-10-9-23-19(24)15-5-3-4-6-16(15)20(23)25/h3-8,11,22H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0363 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.87456	SlogP: 3.23774	Reactive groups: 0

Topological Properties
Globularity: 0.0675745	Sterimol/B1: 2.25083	Sterimol/B2: 4.30748	Sterimol/B3: 5.24945
Sterimol/B4: 6.63849	Sterimol/L: 16.9915

Surface and Volume Properties
Accessible surface: 623.085	Positive charged surface: 364.527	Negative charged surface: 252.753	Volume: 340.375
Hydrophobic surface: 495.959	Hydrophilic surface: 127.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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.