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MMsINC code: MMs03018740

Type: Ionized
Formula: C₂₄H₃₅N₂O+

SMILES:

OC(C(Cc1ccccc1)CN1CC[NH+](CC1)C)(C(C)C)c1ccccc1

InChI:

InChI=1/C24H34N2O/c1-20(2)24(27,22-12-8-5-9-13-22)23(18-21-10-6-4-7-11-21)19-26-16-14-25(3)15-17-26/h4-13,20,23,27H,14-19H2,1-3H3/p+1/t23-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.108 kcal/mol

Physical Properties
Molecular Weight: 367.557 g/mol	logS: -3.71258	SlogP: 2.53087	Reactive groups: 0

Topological Properties
Globularity: 0.188016	Sterimol/B1: 3.55489	Sterimol/B2: 5.12899	Sterimol/B3: 6.58999
Sterimol/B4: 7.54973	Sterimol/L: 15.0382

Surface and Volume Properties
Accessible surface: 640.11	Positive charged surface: 473.243	Negative charged surface: 166.867	Volume: 411.25
Hydrophobic surface: 547.346	Hydrophilic surface: 92.764

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

search links for this molecule:

Parent related molecule:

MMs03018739
PUBCHEM-ZINC03600553