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MMsINC code: MMs03197039

Type: Ionized
Formula: C₂₃H₃₁N₂O+

SMILES:

O=C(NC(C)C)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H30N2O/c1-18(2)24-23(26)22-10-8-21(9-11-22)17-25-14-12-20(13-15-25)16-19-6-4-3-5-7-19/h3-11,18,20H,12-17H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9568 kcal/mol

Physical Properties
Molecular Weight: 351.514 g/mol	logS: -4.80402	SlogP: 3.12877	Reactive groups: 0

Topological Properties
Globularity: 0.052931	Sterimol/B1: 3.28173	Sterimol/B2: 4.15596	Sterimol/B3: 4.95082
Sterimol/B4: 6.33794	Sterimol/L: 19.1393

Surface and Volume Properties
Accessible surface: 689.154	Positive charged surface: 480.256	Negative charged surface: 208.898	Volume: 384.375
Hydrophobic surface: 593.223	Hydrophilic surface: 95.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03197038
PUBCHEM-ZINC05072995