MMsINC Database Search


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MMsINC code: MMs01307032

Type: Neutral
Formula: C₂₀H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CC(O)COC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO3/c22-19(15-21-11-13-23-14-12-21)16-24-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,22H,11-16H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4197 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.23142	SlogP: 1.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0993515	Sterimol/B1: 2.43703	Sterimol/B2: 3.99778	Sterimol/B3: 4.12244
Sterimol/B4: 9.19269	Sterimol/L: 16.3113

Surface and Volume Properties
Accessible surface: 620.546	Positive charged surface: 442.913	Negative charged surface: 177.633	Volume: 343.625
Hydrophobic surface: 567.901	Hydrophilic surface: 52.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01307033
ENAMINE-ZINC03209211