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MMsINC code: MMs03031768

Type: Ionized
Formula: C₂₇H₃₄NO+

SMILES:

OC(Cc1ccccc1)(Cc1ccccc1)C(C[NH+](CCc1ccccc1)C)C

InChI:

InChI=1/C27H33NO/c1-23(22-28(2)19-18-24-12-6-3-7-13-24)27(29,20-25-14-8-4-9-15-25)21-26-16-10-5-11-17-26/h3-17,23,29H,18-22H2,1-2H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2482 kcal/mol

Physical Properties
Molecular Weight: 388.575 g/mol	logS: -5.15315	SlogP: 3.59631	Reactive groups: 0

Topological Properties
Globularity: 0.284877	Sterimol/B1: 2.32945	Sterimol/B2: 4.69159	Sterimol/B3: 5.90403
Sterimol/B4: 8.94565	Sterimol/L: 16.3513

Surface and Volume Properties
Accessible surface: 667.373	Positive charged surface: 430.725	Negative charged surface: 236.647	Volume: 434
Hydrophobic surface: 622.273	Hydrophilic surface: 45.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03031767
PUBCHEM-ZINC03642404