MMsINC Database Search


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MMsINC code: MMs03020592

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O=C(NCc1ccccc1C)C([NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C20H26N2O/c1-4-22(5-2)19(17-12-7-6-8-13-17)20(23)21-15-18-14-10-9-11-16(18)3/h6-14,19H,4-5,15H2,1-3H3,(H,21,23)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9192 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -4.30075	SlogP: 2.63912	Reactive groups: 0

Topological Properties
Globularity: 0.194431	Sterimol/B1: 2.55111	Sterimol/B2: 2.69814	Sterimol/B3: 6.23998
Sterimol/B4: 8.76862	Sterimol/L: 14.9793

Surface and Volume Properties
Accessible surface: 606.831	Positive charged surface: 392.378	Negative charged surface: 214.453	Volume: 344.75
Hydrophobic surface: 524.402	Hydrophilic surface: 82.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03020591
PUBCHEM-ZINC03607571