MMsINC Database Search


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MMsINC code: MMs01180277

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccccc1C)CCCC

InChI:

InChI=1/C21H25NO2/c1-3-4-12-22(15-19-8-6-5-7-16(19)2)21(23)18-9-10-20-17(14-18)11-13-24-20/h5-10,14H,3-4,11-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.75 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.94529	SlogP: 4.63879	Reactive groups: 0

Topological Properties
Globularity: 0.13229	Sterimol/B1: 2.4075	Sterimol/B2: 3.39007	Sterimol/B3: 5.34596
Sterimol/B4: 9.83227	Sterimol/L: 15.9621

Surface and Volume Properties
Accessible surface: 597.813	Positive charged surface: 405.34	Negative charged surface: 192.473	Volume: 336.875
Hydrophobic surface: 530.67	Hydrophilic surface: 67.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.