MMsINC Database Search


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MMsINC code: MMs00159561

Type: Ionized
Formula: C₂₂H₃₀N₄O+2

SMILES:

O=C(N1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)c1ccncc1

InChI:

InChI=1/C22H28N4O/c27-22(20-6-10-23-11-7-20)26-16-14-25(15-17-26)21-8-12-24(13-9-21)18-19-4-2-1-3-5-19/h1-7,10-11,21H,8-9,12-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4473 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -2.383	SlogP: -0.0638	Reactive groups: 0

Topological Properties
Globularity: 0.0750369	Sterimol/B1: 2.71547	Sterimol/B2: 3.57483	Sterimol/B3: 4.3795
Sterimol/B4: 7.3195	Sterimol/L: 18.7337

Surface and Volume Properties
Accessible surface: 662.569	Positive charged surface: 505.69	Negative charged surface: 156.879	Volume: 384
Hydrophobic surface: 574.745	Hydrophilic surface: 87.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00159560
ASINEX-ZINC00779849