MMsINC Database Search


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MMsINC code: MMs01648175

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)Cc2cc(C)c(cc2O)C)cc1

InChI:

InChI=1/C20H26N2O2/c1-15-12-17(20(23)13-16(15)2)14-21-8-10-22(11-9-21)18-4-6-19(24-3)7-5-18/h4-7,12-13,23H,8-11,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6582 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.7388	SlogP: 2.18914	Reactive groups: 0

Topological Properties
Globularity: 0.0632315	Sterimol/B1: 2.64301	Sterimol/B2: 3.35126	Sterimol/B3: 4.6078
Sterimol/B4: 5.48331	Sterimol/L: 19.9612

Surface and Volume Properties
Accessible surface: 617.408	Positive charged surface: 468.553	Negative charged surface: 148.854	Volume: 344.125
Hydrophobic surface: 552.912	Hydrophilic surface: 64.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01648174
ENAMINE-ZINC05939806