MMsINC Database Search


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MMsINC code: MMs02337756

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC[NH2+]C(CC)C

InChI:

InChI=1/C20H25NO2/c1-3-16(2)21-14-15-23-20(22)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,3,14-15H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5746 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.06928	SlogP: 2.7236	Reactive groups: 0

Topological Properties
Globularity: 0.10853	Sterimol/B1: 2.97116	Sterimol/B2: 3.49465	Sterimol/B3: 5.24936
Sterimol/B4: 6.83469	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 574.667	Positive charged surface: 399	Negative charged surface: 175.667	Volume: 340.375
Hydrophobic surface: 497.913	Hydrophilic surface: 76.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02337755
NCID-ZINC01710543