MMsINC Database Search


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MMsINC code: MMs00882930

Type: Neutral
Formula: C₂₄H₂₀ClN₅O

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C24H20ClN5O/c25-20-8-3-1-7-18(20)22-16-19(17-6-2-4-9-21(17)28-22)23(31)29-12-14-30(15-13-29)24-26-10-5-11-27-24/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.26 kcal/mol

Physical Properties
Molecular Weight: 429.911 g/mol	logS: -6.51822	SlogP: 4.3076	Reactive groups: 0

Topological Properties
Globularity: 0.136819	Sterimol/B1: 2.4104	Sterimol/B2: 4.196	Sterimol/B3: 5.05969
Sterimol/B4: 10.5097	Sterimol/L: 16.7783

Surface and Volume Properties
Accessible surface: 683.884	Positive charged surface: 429.774	Negative charged surface: 246.426	Volume: 395.875
Hydrophobic surface: 612.751	Hydrophilic surface: 71.133

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.