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MMsINC code: MMs01347254

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C22H28N2O/c1-18(21-10-6-3-7-11-21)23-17-22(25)24-14-12-20(13-15-24)16-19-8-4-2-5-9-19/h2-11,18,20,23H,12-17H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1525 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -4.26631	SlogP: 2.88777	Reactive groups: 0

Topological Properties
Globularity: 0.0628555	Sterimol/B1: 2.29819	Sterimol/B2: 2.44698	Sterimol/B3: 5.74332
Sterimol/B4: 6.88742	Sterimol/L: 20.0241

Surface and Volume Properties
Accessible surface: 662.419	Positive charged surface: 445.129	Negative charged surface: 217.29	Volume: 369
Hydrophobic surface: 595.011	Hydrophilic surface: 67.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01347253
ENAMINE-ZINC03279676