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MMsINC code: MMs00404452

Type: Ionized
Formula: C₂₈H₂₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C28H27N3O/c1-21-11-13-23(14-12-21)27-19-25(24-9-5-6-10-26(24)29-27)28(32)31-17-15-30(16-18-31)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.321 kcal/mol

Physical Properties
Molecular Weight: 422.552 g/mol	logS: -6.6729	SlogP: 4.01752	Reactive groups: 0

Topological Properties
Globularity: 0.137474	Sterimol/B1: 2.44188	Sterimol/B2: 5.06097	Sterimol/B3: 5.17364
Sterimol/B4: 10.9618	Sterimol/L: 17.2973

Surface and Volume Properties
Accessible surface: 741.046	Positive charged surface: 461.585	Negative charged surface: 272.006	Volume: 438
Hydrophobic surface: 676.377	Hydrophilic surface: 64.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00404451
ASINEX-ZINC04917438