MMsINC Database Search


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MMsINC code: MMs01207458

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1cc2nc(nc(NCCNC(=O)c3ccc(cc3)C)c2cc1)CC

InChI:

InChI=1/C20H21ClN4O/c1-3-18-24-17-12-15(21)8-9-16(17)19(25-18)22-10-11-23-20(26)14-6-4-13(2)5-7-14/h4-9,12H,3,10-11H2,1-2H3,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.836 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -5.58488	SlogP: 3.99589	Reactive groups: 0

Topological Properties
Globularity: 0.0115332	Sterimol/B1: 2.06087	Sterimol/B2: 2.5637	Sterimol/B3: 3.43777
Sterimol/B4: 9.29587	Sterimol/L: 20.7646

Surface and Volume Properties
Accessible surface: 669.097	Positive charged surface: 383.13	Negative charged surface: 280.788	Volume: 353.625
Hydrophobic surface: 560.85	Hydrophilic surface: 108.247

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.