MMsINC Database Search


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MMsINC code: MMs00441654

Type: Neutral
Formula: C₂₂H₂₅N₃+2

SMILES:

[NH+]1(CC[NH+](Cc2ccccc2)C1c1cccnc1)Cc1ccccc1

InChI:

InChI=1/C22H23N3/c1-3-8-19(9-4-1)17-24-14-15-25(18-20-10-5-2-6-11-20)22(24)21-12-7-13-23-16-21/h1-13,16,22H,14-15,17-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3869 kcal/mol

Physical Properties
Molecular Weight: 331.463 g/mol	logS: -3.41267	SlogP: 1.8923	Reactive groups: 0

Topological Properties
Globularity: 0.108256	Sterimol/B1: 2.68121	Sterimol/B2: 3.54632	Sterimol/B3: 5.16049
Sterimol/B4: 8.55423	Sterimol/L: 16.6563

Surface and Volume Properties
Accessible surface: 609.771	Positive charged surface: 412.47	Negative charged surface: 197.301	Volume: 357.25
Hydrophobic surface: 567.123	Hydrophilic surface: 42.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00441655
ASINEX-ZINC06143139