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MMsINC code: MMs03153864

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc(CNc2ncc(n2C)-c2ccc(cc2)C)c(O)cc1

InChI:

InChI=1/C18H18ClN3O/c1-12-3-5-13(6-4-12)16-11-21-18(22(16)2)20-10-14-9-15(19)7-8-17(14)23/h3-9,11,23H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6276 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -5.29065	SlogP: 4.99222	Reactive groups: 0

Topological Properties
Globularity: 0.0466513	Sterimol/B1: 3.12359	Sterimol/B2: 4.32345	Sterimol/B3: 4.74728
Sterimol/B4: 5.04471	Sterimol/L: 18.3929

Surface and Volume Properties
Accessible surface: 590.162	Positive charged surface: 350.335	Negative charged surface: 239.828	Volume: 312.5
Hydrophobic surface: 507.902	Hydrophilic surface: 82.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.