MMsINC Database Search


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MMsINC code: MMs02960771

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OCC

InChI:

InChI=1/C23H20ClN3O2/c1-2-29-22-10-6-5-9-21(22)27-15-26-19-13-16(11-12-20(19)27)23(28)25-14-17-7-3-4-8-18(17)24/h3-13,15H,2,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7551 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -6.54836	SlogP: 5.274	Reactive groups: 0

Topological Properties
Globularity: 0.112595	Sterimol/B1: 2.35585	Sterimol/B2: 2.54178	Sterimol/B3: 6.92521
Sterimol/B4: 7.88163	Sterimol/L: 16.8629

Surface and Volume Properties
Accessible surface: 686.173	Positive charged surface: 385.923	Negative charged surface: 300.25	Volume: 383
Hydrophobic surface: 590.994	Hydrophilic surface: 95.179

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: no related molecules available.