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PUBCHEM-ZINC03736434

MMsINC code: MMs03063922

Type: Ionized
Formula: C₂₅H₂₅N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(cc1)C

InChI:

InChI=1/C25H24N2O/c1-17-7-9-19(10-8-17)24-25-21(13-14-26-24)22-15-20(11-12-23(22)27-25)28-16-18-5-3-2-4-6-18/h2-12,15,24,26-27H,13-14,16H2,1H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5042 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.488 g/mol	logS: -5.78778	SlogP: 4.62609	Reactive groups: 0

Topological Properties
Globularity: 0.0518378	Sterimol/B1: 2.45302	Sterimol/B2: 3.33426	Sterimol/B3: 4.33589
Sterimol/B4: 8.30425	Sterimol/L: 21.0937

Surface and Volume Properties
Accessible surface: 694.885	Positive charged surface: 449.807	Negative charged surface: 239.1	Volume: 384.25
Hydrophobic surface: 630.51	Hydrophilic surface: 64.375

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:

MMs03063921
PUBCHEM-ZINC03736434