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ASINEX-ZINC00301549

MMsINC code: MMs00113939

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

OC(Cn1c2CCCCc2c2c1cccc2)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C22H26N2O/c25-18(15-23-14-17-8-2-1-3-9-17)16-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-4,6,8-10,12,18,23,25H,5,7,11,13-16H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2355 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -3.96551	SlogP: 3.17734	Reactive groups: 0

Topological Properties
Globularity: 0.0730413	Sterimol/B1: 2.19498	Sterimol/B2: 5.3687	Sterimol/B3: 5.74594
Sterimol/B4: 5.98159	Sterimol/L: 16.998

Surface and Volume Properties
Accessible surface: 629.005	Positive charged surface: 443.201	Negative charged surface: 180.71	Volume: 355.125
Hydrophobic surface: 577.128	Hydrophilic surface: 51.877

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:

MMs00113938
ASINEX-ZINC00301549