MMsINC Database Search


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MMsINC code: MMs03579322

Type: Neutral
Formula: C₂₀H₃₀N₄O+2

SMILES:

O1CCN(CC1)C=1CC(CC([NH2+]Cc2[nH]c3[n+](c2)cccc3)C=1)(C)C

InChI:

InChI=1/C20H28N4O/c1-20(2)12-16(11-18(13-20)23-7-9-25-10-8-23)21-14-17-15-24-6-4-3-5-19(24)22-17/h3-6,11,15-16,21H,7-10,12-14H2,1-2H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6731 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -3.67741	SlogP: 1.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0886457	Sterimol/B1: 2.61939	Sterimol/B2: 3.12597	Sterimol/B3: 4.87587
Sterimol/B4: 8.7026	Sterimol/L: 16.3937

Surface and Volume Properties
Accessible surface: 647.96	Positive charged surface: 535.085	Negative charged surface: 112.876	Volume: 361.625
Hydrophobic surface: 492.645	Hydrophilic surface: 155.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.