MMsINC Database Search


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MMsINC code: MMs01041988

Type: Neutral
Formula: C₂₀H₂₅FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCCC(C)C1C

InChI:

InChI=1/C20H25FN2O/c1-12-5-4-6-18(13(12)2)23-20(24)17-11-19(22-14(17)3)15-7-9-16(21)10-8-15/h7-13,18,22H,4-6H2,1-3H3,(H,23,24)/t12-,13+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1575 kcal/mol

Physical Properties
Molecular Weight: 328.431 g/mol	logS: -5.16591	SlogP: 4.68372	Reactive groups: 0

Topological Properties
Globularity: 0.0601522	Sterimol/B1: 2.11221	Sterimol/B2: 3.27739	Sterimol/B3: 4.5326
Sterimol/B4: 9.02163	Sterimol/L: 17.1243

Surface and Volume Properties
Accessible surface: 601.135	Positive charged surface: 367.856	Negative charged surface: 233.278	Volume: 333.375
Hydrophobic surface: 508.554	Hydrophilic surface: 92.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.