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PUBCHEM-ZINC03725888

MMsINC code: MMs03058165

Type: Ionized
Formula: C₂₇H₃₃N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)C([NH+]1CCNCC1)c1ccccc1C

InChI:

InChI=1/C27H32N2O2/c1-3-30-26-19-23(13-14-25(26)31-20-22-10-5-4-6-11-22)27(29-17-15-28-16-18-29)24-12-8-7-9-21(24)2/h4-14,19,27-28H,3,15-18,20H2,1-2H3/p+1/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.728 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.573 g/mol	logS: -5.58541	SlogP: 3.91212	Reactive groups: 0

Topological Properties
Globularity: 0.197711	Sterimol/B1: 2.23702	Sterimol/B2: 2.28754	Sterimol/B3: 8.41048
Sterimol/B4: 8.98439	Sterimol/L: 18.4664

Surface and Volume Properties
Accessible surface: 756.073	Positive charged surface: 526.572	Negative charged surface: 229.501	Volume: 445
Hydrophobic surface: 684.55	Hydrophilic surface: 71.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03058164
PUBCHEM-ZINC03725888