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MMsINC code: MMs00887734

Type: Ionized
Formula: C₂₄H₃₀N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C24H29N3O/c1-4-25-12-14-26(15-13-25)24(28)21-10-11-23-22(16-21)18(2)19(3)27(23)17-20-8-6-5-7-9-20/h5-11,16H,4,12-15,17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1703 kcal/mol

Physical Properties
Molecular Weight: 376.524 g/mol	logS: -4.20024	SlogP: 2.93344	Reactive groups: 0

Topological Properties
Globularity: 0.0571704	Sterimol/B1: 3.29672	Sterimol/B2: 4.15787	Sterimol/B3: 4.56129
Sterimol/B4: 5.09754	Sterimol/L: 20.6626

Surface and Volume Properties
Accessible surface: 688.546	Positive charged surface: 474.919	Negative charged surface: 209.026	Volume: 400.125
Hydrophobic surface: 594.294	Hydrophilic surface: 94.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00887733
CHEMDIV-ZINC02764581