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MMsINC code: MMs00894805

Type: Ionized
Formula: C₂₄H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C1c2c(-c3c1cccc3)cccc2)C1CCCCC1

InChI:

InChI=1/C24H28N2O/c27-24(18-8-2-1-3-9-18)26-16-14-25(15-17-26)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,18,23H,1-3,8-9,14-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5814 kcal/mol

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -5.85066	SlogP: 3.1593	Reactive groups: 0

Topological Properties
Globularity: 0.069954	Sterimol/B1: 3.40994	Sterimol/B2: 3.50922	Sterimol/B3: 4.50152
Sterimol/B4: 8.06351	Sterimol/L: 17.4685

Surface and Volume Properties
Accessible surface: 634.713	Positive charged surface: 439.828	Negative charged surface: 188.574	Volume: 381.875
Hydrophobic surface: 597.238	Hydrophilic surface: 37.475

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:

MMs00894804
CHEMDIV-ZINC02939584