MMsINC Database Search


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MMsINC code: MMs02098296

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1cc(N2CCN(CC2)c2nc(nc(c2)COC)-c2ccccc2)ccc1

InChI:

InChI=1/C22H23ClN4O/c1-28-16-19-15-21(25-22(24-19)17-6-3-2-4-7-17)27-12-10-26(11-13-27)20-9-5-8-18(23)14-20/h2-9,14-15H,10-13,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.484 kcal/mol

Physical Properties
Molecular Weight: 394.906 g/mol	logS: -6.08607	SlogP: 4.5364	Reactive groups: 0

Topological Properties
Globularity: 0.0371413	Sterimol/B1: 2.25257	Sterimol/B2: 3.786	Sterimol/B3: 3.84386
Sterimol/B4: 12.0728	Sterimol/L: 18.1777

Surface and Volume Properties
Accessible surface: 686.777	Positive charged surface: 436.174	Negative charged surface: 244.064	Volume: 380.25
Hydrophobic surface: 633.658	Hydrophilic surface: 53.119

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.