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MMsINC code: MMs02366646

Type: Ionized
Formula: C₂₇H₃₃N₂O₂+

SMILES:

OC(C(=O)N(Cc1ccccc1)CC[NH+](CC)CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H32N2O2/c1-3-28(4-2)20-21-29(22-23-14-8-5-9-15-23)26(30)27(31,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,31H,3-4,20-22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.546 kcal/mol

Physical Properties
Molecular Weight: 417.573 g/mol	logS: -5.2862	SlogP: 3.4539	Reactive groups: 0

Topological Properties
Globularity: 0.297204	Sterimol/B1: 3.11645	Sterimol/B2: 4.60489	Sterimol/B3: 7.48016
Sterimol/B4: 8.78755	Sterimol/L: 16.1141

Surface and Volume Properties
Accessible surface: 696.57	Positive charged surface: 453.155	Negative charged surface: 243.416	Volume: 450.125
Hydrophobic surface: 610.542	Hydrophilic surface: 86.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02366645
NCID-ZINC01759733