MMsINC Database Search


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MMsINC code: MMs01151548

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₄

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)CC(C)(C)C)CCOC)ccc1

InChI:

InChI=1/C20H28ClN3O4/c1-20(2,3)11-17(25)22(8-9-28-4)12-18(26)23-13-19(27)24(14-23)16-7-5-6-15(21)10-16/h5-7,10H,8-9,11-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.953 kcal/mol

Physical Properties
Molecular Weight: 409.914 g/mol	logS: -4.1002	SlogP: 2.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0662726	Sterimol/B1: 2.04279	Sterimol/B2: 3.94433	Sterimol/B3: 6.05962
Sterimol/B4: 8.26201	Sterimol/L: 18.6086

Surface and Volume Properties
Accessible surface: 701.614	Positive charged surface: 459.614	Negative charged surface: 242	Volume: 389
Hydrophobic surface: 559.42	Hydrophilic surface: 142.194

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.