MMsINC Database Search


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MMsINC code: MMs01144375

Type: Neutral
Formula: C₂₅H₃₀N₂O₂

SMILES:

o1cccc1CN(C(=O)C1CCCCC1)Cc1n(ccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C25H30N2O2/c1-20-11-13-21(14-12-20)17-26-15-5-9-23(26)18-27(19-24-10-6-16-29-24)25(28)22-7-3-2-4-8-22/h5-6,9-16,22H,2-4,7-8,17-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6856 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -5.53098	SlogP: 6.34612	Reactive groups: 0

Topological Properties
Globularity: 0.0847282	Sterimol/B1: 4.04503	Sterimol/B2: 4.09103	Sterimol/B3: 4.93705
Sterimol/B4: 7.28126	Sterimol/L: 17.879

Surface and Volume Properties
Accessible surface: 683.411	Positive charged surface: 420.402	Negative charged surface: 263.009	Volume: 408.5
Hydrophobic surface: 621.227	Hydrophilic surface: 62.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.