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MMsINC code: MMs02301840

Type: Ionized
Formula: C₂₅H₃₄N₂O+2

SMILES:

O(C)c1ccc2c(cccc2)c1C([NH2+]CC[NH+](CC)CC)Cc1ccccc1

InChI:

InChI=1/C25H32N2O/c1-4-27(5-2)18-17-26-23(19-20-11-7-6-8-12-20)25-22-14-10-9-13-21(22)15-16-24(25)28-3/h6-16,23,26H,4-5,17-19H2,1-3H3/p+2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.512 kcal/mol

Physical Properties
Molecular Weight: 378.56 g/mol	logS: -5.38654	SlogP: 2.71577	Reactive groups: 0

Topological Properties
Globularity: 0.316867	Sterimol/B1: 2.55354	Sterimol/B2: 3.82344	Sterimol/B3: 7.22045
Sterimol/B4: 11.447	Sterimol/L: 14.9332

Surface and Volume Properties
Accessible surface: 708.285	Positive charged surface: 483.255	Negative charged surface: 217.409	Volume: 419.25
Hydrophobic surface: 645.771	Hydrophilic surface: 62.514

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

search links for this molecule:

Parent related molecule:

MMs02301839
NCID-ZINC01665700