MMsINC Database Search


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MMsINC code: MMs00428779

Type: Ionized
Formula: C₂₁H₂₁ClFN₂O₂+

SMILES:

Clc1cc(F)ccc1COc1c(cccc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C21H20ClFN2O2/c1-26-20-6-2-5-16(13-25-12-15-4-3-9-24-11-15)21(20)27-14-17-7-8-18(23)10-19(17)22/h2-11,25H,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.606 kcal/mol

Physical Properties
Molecular Weight: 387.862 g/mol	logS: -4.50868	SlogP: 4.5245	Reactive groups: 0

Topological Properties
Globularity: 0.23235	Sterimol/B1: 2.60671	Sterimol/B2: 3.60085	Sterimol/B3: 6.29968
Sterimol/B4: 6.97042	Sterimol/L: 14.0137

Surface and Volume Properties
Accessible surface: 595.444	Positive charged surface: 389.344	Negative charged surface: 206.1	Volume: 364.625
Hydrophobic surface: 556.597	Hydrophilic surface: 38.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00428778
ASINEX-ZINC04999753