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MMsINC code: MMs01995639

Type: Ionized
Formula: C₂₄H₂₈N₃O+

SMILES:

O=C(c1cnc2c(cc(cc2)CC)c1N1CC[NH+](CC1)CC)c1ccccc1

InChI:

InChI=1/C24H27N3O/c1-3-18-10-11-22-20(16-18)23(27-14-12-26(4-2)13-15-27)21(17-25-22)24(28)19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.281 kcal/mol

Physical Properties
Molecular Weight: 374.508 g/mol	logS: -5.31233	SlogP: 2.75297	Reactive groups: 0

Topological Properties
Globularity: 0.192817	Sterimol/B1: 2.89002	Sterimol/B2: 5.74739	Sterimol/B3: 5.95319
Sterimol/B4: 8.44106	Sterimol/L: 15.5518

Surface and Volume Properties
Accessible surface: 655.738	Positive charged surface: 451.713	Negative charged surface: 201.207	Volume: 393.5
Hydrophobic surface: 534.838	Hydrophilic surface: 120.9

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:

MMs01995638
IFLAB-ZINC02699212