MMsINC Database Search


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MMsINC code: MMs00108116

Type: Tautomer
Formula: C₂₂H₃₁N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1cccnc1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C22H29N3/c1-2-6-20(7-3-1)21-8-10-22(11-9-21)25-15-13-24(14-16-25)18-19-5-4-12-23-17-19/h1-7,12,17,21-22H,8-11,13-16,18H2/p+2/t21-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.102 kcal/mol

Physical Properties
Molecular Weight: 337.511 g/mol	logS: -2.96944	SlogP: 1.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0580499	Sterimol/B1: 3.33464	Sterimol/B2: 4.0037	Sterimol/B3: 4.09849
Sterimol/B4: 5.11783	Sterimol/L: 19.8103

Surface and Volume Properties
Accessible surface: 637.507	Positive charged surface: 487.511	Negative charged surface: 149.997	Volume: 370.25
Hydrophobic surface: 580.818	Hydrophilic surface: 56.689

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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Parent related molecule:

MMs00108115
ASINEX-ZINC00283626