MMsINC Database Search


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MMsINC code: MMs00438202

Type: Tautomer
Formula: C₂₁H₃₈N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C(CC)CC)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H35N3/c1-3-20(4-2)23-14-16-24(17-15-23)21-10-12-22(13-11-21)18-19-8-6-5-7-9-19/h5-9,20-21H,3-4,10-18H2,1-2H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.823 kcal/mol

Physical Properties
Molecular Weight: 332.556 g/mol	logS: -2.73812	SlogP: -0.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0725823	Sterimol/B1: 2.76401	Sterimol/B2: 3.30629	Sterimol/B3: 4.84051
Sterimol/B4: 7.31161	Sterimol/L: 17.6465

Surface and Volume Properties
Accessible surface: 651.248	Positive charged surface: 510.149	Negative charged surface: 141.099	Volume: 385.25
Hydrophobic surface: 567.486	Hydrophilic surface: 83.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00438201
ASINEX-ZINC05022506