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MMsINC code: MMs02266457

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CC1=CN(COCCN)C(=O)NC1=O

InChI:

InChI=1/C21H23N3O4/c22-9-10-27-15-24-13-18(20(25)23-21(24)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13H,9-11,14-15,22H2,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7883 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -3.5038	SlogP: 2.44297	Reactive groups: 0

Topological Properties
Globularity: 0.109458	Sterimol/B1: 3.12179	Sterimol/B2: 4.69358	Sterimol/B3: 4.72517
Sterimol/B4: 7.27596	Sterimol/L: 16.1174

Surface and Volume Properties
Accessible surface: 665.487	Positive charged surface: 437.333	Negative charged surface: 228.155	Volume: 366.125
Hydrophobic surface: 473.478	Hydrophilic surface: 192.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02266458
NCID-ZINC01617230