MMsINC Database Search


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MMsINC code: MMs02295886

Type: Ionized
Formula: C₂₄H₃₇N₄+3

SMILES:

[NH+]12CCN(CC[NH+](CC1)Cc1ccccc1)CC[NH+](CC2)Cc1ccccc1

InChI:

InChI=1/C24H34N4/c1-3-7-23(8-4-1)21-27-17-13-25-11-12-26(14-18-27)16-20-28(19-15-25)22-24-9-5-2-6-10-24/h1-10H,11-22H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.923 kcal/mol

Physical Properties
Molecular Weight: 381.588 g/mol	logS: -2.94241	SlogP: -1.0965	Reactive groups: 0

Topological Properties
Globularity: 0.131656	Sterimol/B1: 3.24894	Sterimol/B2: 4.31526	Sterimol/B3: 4.32992
Sterimol/B4: 5.71523	Sterimol/L: 19.403

Surface and Volume Properties
Accessible surface: 652.914	Positive charged surface: 496.732	Negative charged surface: 156.182	Volume: 419.25
Hydrophobic surface: 595.526	Hydrophilic surface: 57.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02295883
NCID-ZINC01657808