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CHEMDIV-ZINC04568866

MMsINC code: MMs00937911

Type: Ionized
Formula: C₂₇H₃₁N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C27H30N2O/c30-27(28-25-18-10-11-19-25)26(24-16-8-3-9-17-24)29(20-22-12-4-1-5-13-22)21-23-14-6-2-7-15-23/h1-9,12-17,25-26H,10-11,18-21H2,(H,28,30)/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6408 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.558 g/mol	logS: -5.89623	SlogP: 4.7001	Reactive groups: 0

Topological Properties
Globularity: 0.190739	Sterimol/B1: 2.26317	Sterimol/B2: 3.73266	Sterimol/B3: 5.45094
Sterimol/B4: 11.8517	Sterimol/L: 16.5314

Surface and Volume Properties
Accessible surface: 689.896	Positive charged surface: 449.77	Negative charged surface: 240.126	Volume: 431.25
Hydrophobic surface: 667.945	Hydrophilic surface: 21.951

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

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Parent related molecule:

MMs00937910
CHEMDIV-ZINC04568866