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ENAMINE-ZINC03367468

MMsINC code: MMs01399501

Type: Ionized
Formula: C₂₅H₃₁N₂O₂+

SMILES:

O(CC(O)CNCC([NH+](C)C)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H30N2O2/c1-27(2)25(22-11-7-4-8-12-22)18-26-17-23(28)19-29-24-15-13-21(14-16-24)20-9-5-3-6-10-20/h3-16,23,25-26,28H,17-19H2,1-2H3/p+1/t23-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.646 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.535 g/mol	logS: -5.06744	SlogP: 2.6642	Reactive groups: 0

Topological Properties
Globularity: 0.0240061	Sterimol/B1: 2.05868	Sterimol/B2: 3.82341	Sterimol/B3: 5.09202
Sterimol/B4: 5.97979	Sterimol/L: 24.0255

Surface and Volume Properties
Accessible surface: 755.064	Positive charged surface: 509.285	Negative charged surface: 241.105	Volume: 420.75
Hydrophobic surface: 667.895	Hydrophilic surface: 87.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs01399500
ENAMINE-ZINC03367468