MMsINC Database Search


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MMsINC code: MMs01133301

Type: Neutral
Formula: C₂₂H₂₃ClN₄O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2n(nc(c2)-c2ccc(OC)cc2)C)ccc1

InChI:

InChI=1/C22H23ClN4O2/c1-25-21(15-20(24-25)16-6-8-19(29-2)9-7-16)22(28)27-12-10-26(11-13-27)18-5-3-4-17(23)14-18/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.174 kcal/mol

Physical Properties
Molecular Weight: 410.905 g/mol	logS: -4.95843	SlogP: 4.0707	Reactive groups: 0

Topological Properties
Globularity: 0.0388653	Sterimol/B1: 1.969	Sterimol/B2: 3.85497	Sterimol/B3: 4.28703
Sterimol/B4: 11.0832	Sterimol/L: 17.503

Surface and Volume Properties
Accessible surface: 681.097	Positive charged surface: 431.046	Negative charged surface: 250.051	Volume: 383.5
Hydrophobic surface: 608.577	Hydrophilic surface: 72.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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.