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PUBCHEM-ZINC03718594

MMsINC code: MMs03055971

Type: Ionized
Formula: C₂₅H₂₉FN₂O+2

SMILES:

Fc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1ccccc1OCc1ccccc1

InChI:

InChI=1/C25H27FN2O/c26-22-11-6-10-21(18-22)25(28-16-7-14-27-15-17-28)23-12-4-5-13-24(23)29-19-20-8-2-1-3-9-20/h1-6,8-13,18,25,27H,7,14-17,19H2/p+2/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.634 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.518 g/mol	logS: -5.20626	SlogP: 2.708	Reactive groups: 0

Topological Properties
Globularity: 0.322846	Sterimol/B1: 3.26734	Sterimol/B2: 3.43714	Sterimol/B3: 8.03376
Sterimol/B4: 8.26225	Sterimol/L: 14.5969

Surface and Volume Properties
Accessible surface: 656.14	Positive charged surface: 448.464	Negative charged surface: 207.676	Volume: 404.875
Hydrophobic surface: 590.98	Hydrophilic surface: 65.16

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

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:

MMs03055970
PUBCHEM-ZINC03718594