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ENAMINE-ZINC06590669

MMsINC code: MMs01681891

Type: Ionized
Formula: C₂₅H₂₉N₄O₂+

SMILES:

O(CC)c1ncccc1C(=O)Nc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C25H28N4O2/c1-2-31-25-23(9-6-14-26-25)24(30)27-21-10-12-22(13-11-21)29-17-15-28(16-18-29)19-20-7-4-3-5-8-20/h3-14H,2,15-19H2,1H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.68 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -4.50323	SlogP: 2.9041	Reactive groups: 0

Topological Properties
Globularity: 0.0464994	Sterimol/B1: 2.23408	Sterimol/B2: 3.59812	Sterimol/B3: 4.69345
Sterimol/B4: 8.43124	Sterimol/L: 22.5206

Surface and Volume Properties
Accessible surface: 760.034	Positive charged surface: 538.089	Negative charged surface: 221.945	Volume: 428.375
Hydrophobic surface: 652.833	Hydrophilic surface: 107.201

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

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Parent related molecule:

MMs01681890
ENAMINE-ZINC06590669