MMsINC Database Search


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MMsINC code: MMs00096837

Type: Tautomer
Formula: C₂₁H₂₅N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H23N3/c1-2-10-21-18(6-1)7-5-8-19(21)16-23-12-14-24(15-13-23)17-20-9-3-4-11-22-20/h1-11H,12-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.815 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -3.79484	SlogP: 1.2512	Reactive groups: 0

Topological Properties
Globularity: 0.0972482	Sterimol/B1: 2.43139	Sterimol/B2: 3.07827	Sterimol/B3: 5.23935
Sterimol/B4: 7.05691	Sterimol/L: 16.8373

Surface and Volume Properties
Accessible surface: 595.701	Positive charged surface: 421.916	Negative charged surface: 165.852	Volume: 343.125
Hydrophobic surface: 562.92	Hydrophilic surface: 32.781

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

search links for this molecule:

Parent related molecule:

MMs00096836
ASINEX-ZINC00239522