MMsINC Database Search


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MMsINC code: MMs00093018

Type: Ionized
Formula: C₂₀H₂₈N₃+

SMILES:

[NH+](Cc1cc2c3c(n(c2cc1)CC)cccc3)(CCN(C)C)C

InChI:

InChI=1/C20H27N3/c1-5-23-19-9-7-6-8-17(19)18-14-16(10-11-20(18)23)15-22(4)13-12-21(2)3/h6-11,14H,5,12-13,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4247 kcal/mol

Physical Properties
Molecular Weight: 310.465 g/mol	logS: -3.48763	SlogP: 2.9235	Reactive groups: 0

Topological Properties
Globularity: 0.0574478	Sterimol/B1: 2.24551	Sterimol/B2: 2.76478	Sterimol/B3: 4.88167
Sterimol/B4: 8.0999	Sterimol/L: 17.0961

Surface and Volume Properties
Accessible surface: 621.827	Positive charged surface: 469.353	Negative charged surface: 140.656	Volume: 347.375
Hydrophobic surface: 564.53	Hydrophilic surface: 57.297

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

search links for this molecule:

Parent related molecule:

MMs00093016
ASINEX-ZINC00210111