MMsINC Database Search


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MMsINC code: MMs00271492

Type: Neutral
Formula: C₂₀H₂₁ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)CC

InChI:

InChI=1/C20H21ClN4O2/c1-3-19(26)22-11-10-18-24-16-12-13(8-9-17(16)25(18)2)23-20(27)14-6-4-5-7-15(14)21/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6 kcal/mol

Physical Properties
Molecular Weight: 384.867 g/mol	logS: -4.65142	SlogP: 3.90687	Reactive groups: 0

Topological Properties
Globularity: 0.0190713	Sterimol/B1: 2.38087	Sterimol/B2: 3.24358	Sterimol/B3: 4.59933
Sterimol/B4: 6.70297	Sterimol/L: 22.4675

Surface and Volume Properties
Accessible surface: 671.522	Positive charged surface: 413.597	Negative charged surface: 257.925	Volume: 358.25
Hydrophobic surface: 549.154	Hydrophilic surface: 122.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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.