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MMsINC code: MMs03018726

Type: Ionized
Formula: C₂₃H₃₄N₂O+2

SMILES:

OC(C(Cc1ccccc1)C[NH+]1CC[NH+](CC1)C)(CC)c1ccccc1

InChI:

InChI=1/C23H32N2O/c1-3-23(26,21-12-8-5-9-13-21)22(18-20-10-6-4-7-11-20)19-25-16-14-24(2)15-17-25/h4-13,22,26H,3,14-19H2,1-2H3/p+2/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.592 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -3.48642	SlogP: 0.86777	Reactive groups: 0

Topological Properties
Globularity: 0.159002	Sterimol/B1: 2.16871	Sterimol/B2: 3.51511	Sterimol/B3: 7.13003
Sterimol/B4: 7.75153	Sterimol/L: 16.0249

Surface and Volume Properties
Accessible surface: 633.037	Positive charged surface: 471.203	Negative charged surface: 161.833	Volume: 397
Hydrophobic surface: 544.452	Hydrophilic surface: 88.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs03018725
PUBCHEM-ZINC03600539