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CHEMDIV-ZINC05055373

MMsINC code: MMs00984379

Type: Ionized
Formula: C₂₅H₃₀N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C25H29N3O/c29-25(24(28-15-7-8-16-28)19-21-9-3-1-4-10-21)26-23-13-17-27(18-14-23)20-22-11-5-2-6-12-22/h1-12,15-16,23-24H,13-14,17-20H2,(H,26,29)/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7667 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.535 g/mol	logS: -3.91783	SlogP: 2.99747	Reactive groups: 0

Topological Properties
Globularity: 0.061481	Sterimol/B1: 3.48327	Sterimol/B2: 4.15312	Sterimol/B3: 4.47688
Sterimol/B4: 5.80321	Sterimol/L: 20.0571

Surface and Volume Properties
Accessible surface: 705.83	Positive charged surface: 462.652	Negative charged surface: 243.178	Volume: 415.25
Hydrophobic surface: 639.863	Hydrophilic surface: 65.967

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

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Parent related molecule:

MMs00984378
CHEMDIV-ZINC05055373