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ASINEX-ZINC04887912

MMsINC code: MMs00394671

Type: Ionized
Formula: C₂₄H₂₉N₂O+

SMILES:

O=C(NC1CC2[NH+](C(C1)CCC2)Cc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C24H28N2O/c27-24(15-14-19-8-3-1-4-9-19)25-21-16-22-12-7-13-23(17-21)26(22)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23H,7,12-13,16-18H2,(H,25,27)/p+1/b15-14+/t21-,22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3058 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -4.98476	SlogP: 3.251	Reactive groups: 0

Topological Properties
Globularity: 0.0533694	Sterimol/B1: 2.64427	Sterimol/B2: 3.57269	Sterimol/B3: 4.26948
Sterimol/B4: 8.58966	Sterimol/L: 19.9593

Surface and Volume Properties
Accessible surface: 677.364	Positive charged surface: 431.521	Negative charged surface: 245.844	Volume: 385.125
Hydrophobic surface: 624.835	Hydrophilic surface: 52.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00394670
ASINEX-ZINC04887912