MMsINC Database Search


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MMsINC code: MMs00277780

Type: Tautomer
Formula: C₂₂H₃₁N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccncc1)C1CCC(CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.397 kcal/mol

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

Topological Properties
Globularity: 0.0611104	Sterimol/B1: 3.64938	Sterimol/B2: 3.66118	Sterimol/B3: 4.20757
Sterimol/B4: 5.08968	Sterimol/L: 19.578

Surface and Volume Properties
Accessible surface: 637.943	Positive charged surface: 499.97	Negative charged surface: 137.973	Volume: 369.625
Hydrophobic surface: 582.59	Hydrophilic surface: 55.353

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:

MMs00277779
ASINEX-ZINC02768369