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NIH-ZINC06531095

MMsINC code: MMs02539996

Type: Ionized
Formula: C₂₅H₂₈FN₆O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1nc2N(C)C(=O)NC(=O)c2n1CCc1ccccc1

InChI:

InChI=1/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-7-3-2-4-8-18)21(27-23)17-30-13-15-31(16-14-30)20-10-6-5-9-19(20)26/h2-10H,11-17H2,1H3,(H,28,33,34)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5661 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 463.537 g/mol	logS: -4.46814	SlogP: 2.00237	Reactive groups: 0

Topological Properties
Globularity: 0.0430634	Sterimol/B1: 2.4968	Sterimol/B2: 3.53232	Sterimol/B3: 3.72387
Sterimol/B4: 12.6067	Sterimol/L: 18.7208

Surface and Volume Properties
Accessible surface: 740.232	Positive charged surface: 494.247	Negative charged surface: 245.985	Volume: 441.25
Hydrophobic surface: 582.806	Hydrophilic surface: 157.426

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: 0

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Parent related molecule:

MMs02539995
NIH-ZINC06531095