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MMsINC code: MMs01139993

Type: Tautomer
Formula: C₂₄H₂₉FN₂

SMILES:

Fc1ccc(cc1)Cn1cccc1CN(Cc1ccccc1)CCC(C)C

InChI:

InChI=1/C24H29FN2/c1-20(2)14-16-26(17-21-7-4-3-5-8-21)19-24-9-6-15-27(24)18-22-10-12-23(25)13-11-22/h3-13,15,20H,14,16-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5064 kcal/mol

Physical Properties
Molecular Weight: 364.508 g/mol	logS: -5.13668	SlogP: 6.523	Reactive groups: 0

Topological Properties
Globularity: 0.0951943	Sterimol/B1: 3.67739	Sterimol/B2: 3.70894	Sterimol/B3: 3.90105
Sterimol/B4: 8.25484	Sterimol/L: 16.621

Surface and Volume Properties
Accessible surface: 652.725	Positive charged surface: 400.155	Negative charged surface: 252.57	Volume: 385.75
Hydrophobic surface: 583.242	Hydrophilic surface: 69.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01139992
COMGENEX-ZINC04456889