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MMsINC code: MMs01184255

Type: Ionized
Formula: C₂₁H₃₁FN₅O₂+

SMILES:

Fc1ccccc1Cn1ccnc1CN(CC[NH+]1CCOCC1)C(=O)NC(C)C

InChI:

InChI=1/C21H30FN5O2/c1-17(2)24-21(28)27(10-9-25-11-13-29-14-12-25)16-20-23-7-8-26(20)15-18-5-3-4-6-19(18)22/h3-8,17H,9-16H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.264 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -2.47857	SlogP: 1.4384	Reactive groups: 0

Topological Properties
Globularity: 0.148848	Sterimol/B1: 2.3985	Sterimol/B2: 3.45945	Sterimol/B3: 4.69243
Sterimol/B4: 10.6185	Sterimol/L: 14.8926

Surface and Volume Properties
Accessible surface: 675.687	Positive charged surface: 510.412	Negative charged surface: 165.275	Volume: 403.25
Hydrophobic surface: 548.031	Hydrophilic surface: 127.656

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:

MMs01184254
COMGENEX-ZINC06689164