MMsINC Database Search


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MMsINC code: MMs02899331

Type: Ionized
Formula: C₁₉H₂₉N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(N(CCCC)C)c2c(n1)cccc2

InChI:

InChI=1/C19H28N4O/c1-3-4-10-22(2)19-16-7-5-6-8-17(16)20-18(21-19)9-11-23-12-14-24-15-13-23/h5-8H,3-4,9-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9671 kcal/mol

Physical Properties
Molecular Weight: 329.468 g/mol	logS: -3.44912	SlogP: 1.32367	Reactive groups: 0

Topological Properties
Globularity: 0.118811	Sterimol/B1: 2.11302	Sterimol/B2: 2.5473	Sterimol/B3: 5.89123
Sterimol/B4: 10.7067	Sterimol/L: 14.7335

Surface and Volume Properties
Accessible surface: 630.788	Positive charged surface: 507.691	Negative charged surface: 120.31	Volume: 350
Hydrophobic surface: 541.403	Hydrophilic surface: 89.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02899330
PUBCHEM-ZINC02548558