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ASINEX-ZINC00300536

MMsINC code: MMs00113722

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C1CCCCC1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H28N2O/c1-17-7-2-5-12-21(17)23-13-15-24(16-14-23)22(25)20-11-6-9-18-8-3-4-10-19(18)20/h3-4,6,8-11,17,21H,2,5,7,12-16H2,1H3/p+1/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2558 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -4.99815	SlogP: 2.7592	Reactive groups: 0

Topological Properties
Globularity: 0.130704	Sterimol/B1: 2.39721	Sterimol/B2: 2.71216	Sterimol/B3: 5.73853
Sterimol/B4: 7.40201	Sterimol/L: 15.0049

Surface and Volume Properties
Accessible surface: 608.759	Positive charged surface: 421.9	Negative charged surface: 178.196	Volume: 359.375
Hydrophobic surface: 549.345	Hydrophilic surface: 59.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00113721
ASINEX-ZINC00300536