MMsINC Database Search


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MMsINC code: MMs03041784

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(cc2)CC)c1CCCCN

InChI:

InChI=1/C21H26N2O/c1-3-15-11-12-19-18(14-15)16(8-6-7-13-22)21(23-19)17-9-4-5-10-20(17)24-2/h4-5,9-12,14,23H,3,6-8,13,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5205 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.23941	SlogP: 4.68724	Reactive groups: 0

Topological Properties
Globularity: 0.176102	Sterimol/B1: 4.38815	Sterimol/B2: 5.40323	Sterimol/B3: 5.70924
Sterimol/B4: 7.17894	Sterimol/L: 15.5767

Surface and Volume Properties
Accessible surface: 625.169	Positive charged surface: 459.41	Negative charged surface: 162.143	Volume: 343.75
Hydrophobic surface: 511.047	Hydrophilic surface: 114.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03041785
PUBCHEM-ZINC03687017