MMsINC Database Search


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MMsINC code: MMs00329338

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCCC1

InChI:

InChI=1/C21H23ClN4O/c1-25-19-10-9-15(23-21(27)16-7-3-4-8-17(16)22)13-18(19)24-20(25)14-26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6082 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -4.86029	SlogP: 5.0905	Reactive groups: 0

Topological Properties
Globularity: 0.0273546	Sterimol/B1: 2.30804	Sterimol/B2: 2.85338	Sterimol/B3: 4.20921
Sterimol/B4: 7.62021	Sterimol/L: 20.1009

Surface and Volume Properties
Accessible surface: 649.267	Positive charged surface: 424.336	Negative charged surface: 224.931	Volume: 367.5
Hydrophobic surface: 598.496	Hydrophilic surface: 50.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00329339
ASINEX-ZINC04384581