MMsINC Database Search


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MMsINC code: MMs00334211

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C22H24N2O2/c1-2-25-22-13-19(14-24-16-20-9-6-12-23-15-20)10-11-21(22)26-17-18-7-4-3-5-8-18/h3-13,15,24H,2,14,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5951 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.80662	SlogP: 4.1221	Reactive groups: 0

Topological Properties
Globularity: 0.0842752	Sterimol/B1: 2.4734	Sterimol/B2: 4.13856	Sterimol/B3: 4.81424
Sterimol/B4: 8.51765	Sterimol/L: 19.4376

Surface and Volume Properties
Accessible surface: 692.712	Positive charged surface: 486.114	Negative charged surface: 206.598	Volume: 367
Hydrophobic surface: 613.102	Hydrophilic surface: 79.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00334210
ASINEX-ZINC04413443