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MMsINC code: MMs01206217

Type: Neutral
Formula: C₂₃H₃₀FN₃O₂

SMILES:

Fc1ccccc1Cn1c2c(CCCC2)c(C)c1C(=O)NCCN1CCOCC1

InChI:

InChI=1/C23H30FN3O2/c1-17-19-7-3-5-9-21(19)27(16-18-6-2-4-8-20(18)24)22(17)23(28)25-10-11-26-12-14-29-15-13-26/h2,4,6,8H,3,5,7,9-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.634 kcal/mol

Physical Properties
Molecular Weight: 399.51 g/mol	logS: -3.52269	SlogP: 3.19106	Reactive groups: 0

Topological Properties
Globularity: 0.0710803	Sterimol/B1: 2.32212	Sterimol/B2: 2.35014	Sterimol/B3: 5.1677
Sterimol/B4: 9.84571	Sterimol/L: 17.5963

Surface and Volume Properties
Accessible surface: 654.037	Positive charged surface: 492.261	Negative charged surface: 161.776	Volume: 391.75
Hydrophobic surface: 593.006	Hydrophilic surface: 61.031

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01206218
COMGENEX-ZINC06774197