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ASINEX-ZINC04967703

MMsINC code: MMs00416569

Type: Ionized
Formula: C₂₁H₂₉FN₅O+

SMILES:

Fc1ccc(cc1)C1(O)CC2[NH+](C(C1)CC2)Cc1nnnn1C1CCCCC1

InChI:

InChI=1/C21H28FN5O/c22-16-8-6-15(7-9-16)21(28)12-18-10-11-19(13-21)26(18)14-20-23-24-25-27(20)17-4-2-1-3-5-17/h6-9,17-19,28H,1-5,10-14H2/p+1/t18-,19+,21-

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4675 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -3.34459	SlogP: 2.5883	Reactive groups: 0

Topological Properties
Globularity: 0.0840981	Sterimol/B1: 3.12858	Sterimol/B2: 3.138	Sterimol/B3: 4.85817
Sterimol/B4: 5.69824	Sterimol/L: 17.9686

Surface and Volume Properties
Accessible surface: 631.255	Positive charged surface: 408.119	Negative charged surface: 188.789	Volume: 375.25
Hydrophobic surface: 561.261	Hydrophilic surface: 69.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00416568
ASINEX-ZINC04967703