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CHEMDIV-ZINC05142304

MMsINC code: MMs00991580

Type: Ionized
Formula: C₂₅H₂₈N₃O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C25H27N3O2/c29-24(19-28-15-7-12-23(28)25(30)21-10-5-2-6-11-21)26-22-13-16-27(17-14-22)18-20-8-3-1-4-9-20/h1-12,15,22H,13-14,16-19H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8339 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -4.31419	SlogP: 2.6156	Reactive groups: 0

Topological Properties
Globularity: 0.0663195	Sterimol/B1: 3.47048	Sterimol/B2: 3.89125	Sterimol/B3: 4.1809
Sterimol/B4: 8.44281	Sterimol/L: 17.2149

Surface and Volume Properties
Accessible surface: 725.768	Positive charged surface: 461.648	Negative charged surface: 264.121	Volume: 413.125
Hydrophobic surface: 628.816	Hydrophilic surface: 96.952

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:

MMs00991579
CHEMDIV-ZINC05142304