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CHEMDIV-ZINC06940146

MMsINC code: MMs01065909

Type: Ionized
Formula: C₂₃H₃₀FN₆O+

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)NCCN3CC[NH+](CC3)CC)c2-n2cccc2)cc1

InChI:

InChI=1/C23H29FN6O/c1-3-27-14-16-28(17-15-27)13-10-25-22(31)21-18(2)26-30(20-8-6-19(24)7-9-20)23(21)29-11-4-5-12-29/h4-9,11-12H,3,10,13-17H2,1-2H3,(H,25,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4345 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -3.01308	SlogP: 1.06072	Reactive groups: 0

Topological Properties
Globularity: 0.0417278	Sterimol/B1: 2.76519	Sterimol/B2: 4.90172	Sterimol/B3: 5.64213
Sterimol/B4: 6.00339	Sterimol/L: 21.6722

Surface and Volume Properties
Accessible surface: 738.69	Positive charged surface: 492.213	Negative charged surface: 246.478	Volume: 425.125
Hydrophobic surface: 619.357	Hydrophilic surface: 119.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01065908
CHEMDIV-ZINC06940146