MMsINC Database Search


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MMsINC code: MMs01377274

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O=C(NC1CCCCCCC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H25NO/c22-20(21-18-12-4-2-1-3-5-13-18)15-17-11-8-10-16-9-6-7-14-19(16)17/h6-11,14,18H,1-5,12-13,15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.666 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -5.97194	SlogP: 4.61137	Reactive groups: 0

Topological Properties
Globularity: 0.117621	Sterimol/B1: 2.60599	Sterimol/B2: 3.40522	Sterimol/B3: 4.47508
Sterimol/B4: 7.2249	Sterimol/L: 14.317

Surface and Volume Properties
Accessible surface: 562.27	Positive charged surface: 363.815	Negative charged surface: 189.613	Volume: 312.375
Hydrophobic surface: 533.323	Hydrophilic surface: 28.947

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.