MMsINC Database Search


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MMsINC code: MMs01207163

Type: Neutral
Formula: C₂₃H₂₅FN₃O₃+

SMILES:

Fc1ccc(cc1)C1[NH+](CCn2c1ccc2)Cc1oc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C23H24FN3O3/c24-18-5-3-17(4-6-18)22-20-2-1-9-25(20)10-11-27(22)16-19-7-8-21(30-19)23(28)26-12-14-29-15-13-26/h1-9,22H,10-16H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0659 kcal/mol

Physical Properties
Molecular Weight: 410.469 g/mol	logS: -3.93782	SlogP: 2.509	Reactive groups: 0

Topological Properties
Globularity: 0.285231	Sterimol/B1: 2.53275	Sterimol/B2: 5.20312	Sterimol/B3: 6.51668
Sterimol/B4: 7.3563	Sterimol/L: 14.7199

Surface and Volume Properties
Accessible surface: 642.691	Positive charged surface: 427.036	Negative charged surface: 215.655	Volume: 393.75
Hydrophobic surface: 556.626	Hydrophilic surface: 86.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01207164
COMGENEX-ZINC06775039