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MMsINC code: MMs02818621

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(CC)C1CC[NH+](CC1)CCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H28N2O/c1-2-25-18-12-16-23(17-13-18)14-7-15-24-21-10-5-3-8-19(21)20-9-4-6-11-22(20)24/h3-6,8-11,18H,2,7,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4892 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -4.51297	SlogP: 3.5348	Reactive groups: 0

Topological Properties
Globularity: 0.0887759	Sterimol/B1: 2.42014	Sterimol/B2: 5.73694	Sterimol/B3: 5.90632
Sterimol/B4: 6.16264	Sterimol/L: 17.7827

Surface and Volume Properties
Accessible surface: 653.869	Positive charged surface: 454.296	Negative charged surface: 187.934	Volume: 365.125
Hydrophobic surface: 604.934	Hydrophilic surface: 48.935

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:

MMs02818620
PUBCHEM-ZINC01688495