MMsINC Database Search


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MMsINC code: MMs00210662

Type: Tautomer
Formula: C₂₃H₃₈N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)CC1CCC=CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H35N3/c1-3-7-21(8-4-1)19-24-13-11-23(12-14-24)26-17-15-25(16-18-26)20-22-9-5-2-6-10-22/h1-5,7-8,22-23H,6,9-20H2/p+3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.679 kcal/mol

Physical Properties
Molecular Weight: 356.578 g/mol	logS: -2.69021	SlogP: -0.36	Reactive groups: 0

Topological Properties
Globularity: 0.053089	Sterimol/B1: 2.31197	Sterimol/B2: 3.39619	Sterimol/B3: 5.11197
Sterimol/B4: 6.82875	Sterimol/L: 20.2594

Surface and Volume Properties
Accessible surface: 681.739	Positive charged surface: 549.33	Negative charged surface: 132.409	Volume: 402.125
Hydrophobic surface: 599.998	Hydrophilic surface: 81.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

MMs00210661
ASINEX-ZINC00893542