MMsINC Database Search


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MMsINC code: MMs02202843

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

O(CCCCCC)c1ccccc1CNc1ccccc1C

InChI:

InChI=1/C20H27NO/c1-3-4-5-10-15-22-20-14-9-7-12-18(20)16-21-19-13-8-6-11-17(19)2/h6-9,11-14,21H,3-5,10,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7955 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -5.23473	SlogP: 5.83262	Reactive groups: 0

Topological Properties
Globularity: 0.0955904	Sterimol/B1: 4.03827	Sterimol/B2: 4.23653	Sterimol/B3: 4.50698
Sterimol/B4: 9.0948	Sterimol/L: 15.7233

Surface and Volume Properties
Accessible surface: 632.029	Positive charged surface: 429.951	Negative charged surface: 202.078	Volume: 330.375
Hydrophobic surface: 598.879	Hydrophilic surface: 33.15

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.