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PUBCHEM-ZINC03738428

MMsINC code: MMs03065366

Type: Ionized
Formula: C₂₇H₂₉N₂O+

SMILES:

O(CCc1ccccc1)c1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C

InChI:

InChI=1/C27H28N2O/c1-18-15-19(2)25-23-11-13-28-26(27(23)29-24(25)16-18)21-9-6-10-22(17-21)30-14-12-20-7-4-3-5-8-20/h3-10,15-17,26,28-29H,11-14H2,1-2H3/p+1/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7132 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.542 g/mol	logS: -6.32317	SlogP: 4.71058	Reactive groups: 0

Topological Properties
Globularity: 0.0345929	Sterimol/B1: 2.15178	Sterimol/B2: 3.36016	Sterimol/B3: 4.87349
Sterimol/B4: 10.2548	Sterimol/L: 21.1875

Surface and Volume Properties
Accessible surface: 729.867	Positive charged surface: 487.679	Negative charged surface: 237.345	Volume: 420.75
Hydrophobic surface: 670.5	Hydrophilic surface: 59.367

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: 0

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Parent related molecule:

MMs03065365
PUBCHEM-ZINC03738428