MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01942601

Type: Neutral
Formula: C₂₁H₂₁ClN₄O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C21H21ClN4O2/c1-14(27)25-8-10-26(11-9-25)18-5-3-17(4-6-18)23-21(28)20-13-15-12-16(22)2-7-19(15)24-20/h2-7,12-13,24H,8-11H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.183 kcal/mol

Physical Properties
Molecular Weight: 396.878 g/mol	logS: -4.68217	SlogP: 3.7421	Reactive groups: 0

Topological Properties
Globularity: 0.0281457	Sterimol/B1: 2.30626	Sterimol/B2: 3.57532	Sterimol/B3: 4.63125
Sterimol/B4: 5.27957	Sterimol/L: 22.4886

Surface and Volume Properties
Accessible surface: 660.566	Positive charged surface: 373.924	Negative charged surface: 281.419	Volume: 365.25
Hydrophobic surface: 543.167	Hydrophilic surface: 117.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.