MMsINC Database Search


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MMsINC code: MMs02441336

Type: Neutral
Formula: C₂₀H₁₈ClNO

SMILES:

Clc1cc2nc-3c(cc2cc1)C(C)(C)C(O)(c1c-3cccc1)C

InChI:

InChI=1/C20H18ClNO/c1-19(2)16-10-12-8-9-13(21)11-17(12)22-18(16)14-6-4-5-7-15(14)20(19,3)23/h4-11,23H,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.557 kcal/mol

Physical Properties
Molecular Weight: 323.823 g/mol	logS: -5.78853	SlogP: 5.3654	Reactive groups: 0

Topological Properties
Globularity: 0.11655	Sterimol/B1: 2.07164	Sterimol/B2: 3.52271	Sterimol/B3: 5.86306
Sterimol/B4: 7.31374	Sterimol/L: 14.4762

Surface and Volume Properties
Accessible surface: 521.692	Positive charged surface: 267.409	Negative charged surface: 248.599	Volume: 309.125
Hydrophobic surface: 431.606	Hydrophilic surface: 90.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.