MMsINC Database Search


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MMsINC code: MMs02826116

Type: Neutral
Formula: C₂₁H₂₉NO₃

SMILES:

O(CCCCCc1ccccc1)c1ccc(N(CCO)CCO)cc1

InChI:

InChI=1/C21H29NO3/c23-16-14-22(15-17-24)20-10-12-21(13-11-20)25-18-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-13,23-24H,2,5-6,9,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2181 kcal/mol

Physical Properties
Molecular Weight: 343.467 g/mol	logS: -4.01917	SlogP: 3.26937	Reactive groups: 0

Topological Properties
Globularity: 0.0305542	Sterimol/B1: 3.14307	Sterimol/B2: 3.71323	Sterimol/B3: 3.74209
Sterimol/B4: 5.16806	Sterimol/L: 21.3973

Surface and Volume Properties
Accessible surface: 683.123	Positive charged surface: 497.831	Negative charged surface: 185.292	Volume: 364.375
Hydrophobic surface: 574.554	Hydrophilic surface: 108.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.