MMsINC Database Search


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MMsINC code: MMs01041961

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C18H21FN2O/c1-12-7-9-21(10-8-12)18(22)16-11-17(20-13(16)2)14-3-5-15(19)6-4-14/h3-6,11-12,20H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.928 kcal/mol

Physical Properties
Molecular Weight: 300.377 g/mol	logS: -4.14116	SlogP: 4.00132	Reactive groups: 0

Topological Properties
Globularity: 0.0873886	Sterimol/B1: 2.24886	Sterimol/B2: 3.14884	Sterimol/B3: 4.31828
Sterimol/B4: 8.24594	Sterimol/L: 15.805

Surface and Volume Properties
Accessible surface: 552.183	Positive charged surface: 343.093	Negative charged surface: 209.091	Volume: 297.375
Hydrophobic surface: 476.535	Hydrophilic surface: 75.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.