MMsINC Database Search


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MMsINC code: MMs00061645

Type: Tautomer
Formula: C₂₁H₂₇N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)Cc1ccccc1C

InChI:

InChI=1/C21H25N3/c1-17-6-2-3-7-18(17)15-23-10-12-24(13-11-23)16-19-14-22-21-9-5-4-8-20(19)21/h2-9,14,22H,10-13,15-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.786 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -3.786	SlogP: 1.49272	Reactive groups: 0

Topological Properties
Globularity: 0.114555	Sterimol/B1: 3.11666	Sterimol/B2: 4.27368	Sterimol/B3: 4.92975
Sterimol/B4: 6.72029	Sterimol/L: 16.4382

Surface and Volume Properties
Accessible surface: 604.083	Positive charged surface: 416.623	Negative charged surface: 184.032	Volume: 348.5
Hydrophobic surface: 525.772	Hydrophilic surface: 78.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00061644
ASINEX-ZINC00036471