MMsINC Database Search


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MMsINC code: MMs01133268

Type: Neutral
Formula: C₂₁H₂₁ClN₄O

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C21H21ClN4O/c1-24-20(15-18(23-24)16-7-3-2-4-8-16)21(27)26-13-11-25(12-14-26)19-10-6-5-9-17(19)22/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.469 kcal/mol

Physical Properties
Molecular Weight: 380.879 g/mol	logS: -4.90805	SlogP: 4.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0756929	Sterimol/B1: 2.07434	Sterimol/B2: 3.59649	Sterimol/B3: 5.23447
Sterimol/B4: 9.25255	Sterimol/L: 17.548

Surface and Volume Properties
Accessible surface: 640.51	Positive charged surface: 385.189	Negative charged surface: 255.321	Volume: 359.875
Hydrophobic surface: 579.581	Hydrophilic surface: 60.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.