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MMsINC code: MMs01820335

Type: Ionized
Formula: C₂₄H₂₉N₂O+

SMILES:

O=C(C[NH+]1CCC(CC1)Cc1ccccc1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C24H28N2O/c1-18-24(21-10-6-7-11-22(21)25(18)2)23(27)17-26-14-12-20(13-15-26)16-19-8-4-3-5-9-19/h3-11,20H,12-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5786 kcal/mol

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -4.83212	SlogP: 3.56619	Reactive groups: 0

Topological Properties
Globularity: 0.0685106	Sterimol/B1: 2.29498	Sterimol/B2: 3.17856	Sterimol/B3: 5.10453
Sterimol/B4: 8.13319	Sterimol/L: 18.1058

Surface and Volume Properties
Accessible surface: 671.986	Positive charged surface: 452.453	Negative charged surface: 214.226	Volume: 390
Hydrophobic surface: 626.895	Hydrophilic surface: 45.091

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:

MMs01820334
IBS-ZINC02271596