MMsINC Database Search


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MMsINC code: MMs00235420

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H21ClN4O/c1-13-2-5-16(6-3-13)22-20(26)25-10-8-14(9-11-25)19-23-17-7-4-15(21)12-18(17)24-19/h2-7,12,14H,8-11H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3539 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -5.03824	SlogP: 4.93622	Reactive groups: 0

Topological Properties
Globularity: 0.048001	Sterimol/B1: 3.02645	Sterimol/B2: 3.64294	Sterimol/B3: 4.50483
Sterimol/B4: 5.45759	Sterimol/L: 21.714

Surface and Volume Properties
Accessible surface: 635.523	Positive charged surface: 373.326	Negative charged surface: 262.197	Volume: 345.875
Hydrophobic surface: 564.579	Hydrophilic surface: 70.944

Pharmacophoric Properties
Hydrogen bond donors: 3	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.