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CHEMDIV-ZINC02765922

MMsINC code: MMs00887767

Type: Ionized
Formula: C₂₄H₂₂N₃O₃-

SMILES:

O=C(NCc1cn(nc1-c1ccccc1)-c1ccccc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C24H23N3O3/c28-23(20-13-7-8-14-21(20)24(29)30)25-15-18-16-27(19-11-5-2-6-12-19)26-22(18)17-9-3-1-4-10-17/h1-12,16,20-21H,13-15H2,(H,25,28)(H,29,30)/p-1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.458 g/mol	logS: -4.26785	SlogP: 2.7542	Reactive groups: 0

Topological Properties
Globularity: 0.084718	Sterimol/B1: 2.54942	Sterimol/B2: 3.54515	Sterimol/B3: 4.50913
Sterimol/B4: 12.3254	Sterimol/L: 16.0031

Surface and Volume Properties
Accessible surface: 683.602	Positive charged surface: 379.532	Negative charged surface: 304.07	Volume: 389.875
Hydrophobic surface: 536.105	Hydrophilic surface: 147.497

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

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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Parent related molecule:

MMs00887766
CHEMDIV-ZINC02765922