MMsINC Database Search


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MMsINC code: MMs00541229

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC([NH2+]CC2)C)cc1NCc1ccccc1

InChI:

InChI=1/C18H22N4O2/c1-14-13-21(10-9-19-14)16-7-8-18(22(23)24)17(11-16)20-12-15-5-3-2-4-6-15/h2-8,11,14,19-20H,9-10,12-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.451 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.88548	SlogP: 2.2452	Reactive groups: 0

Topological Properties
Globularity: 0.066534	Sterimol/B1: 2.74965	Sterimol/B2: 4.23314	Sterimol/B3: 4.94535
Sterimol/B4: 6.90655	Sterimol/L: 17.4507

Surface and Volume Properties
Accessible surface: 607.024	Positive charged surface: 391.967	Negative charged surface: 215.057	Volume: 325.625
Hydrophobic surface: 459.53	Hydrophilic surface: 147.494

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

MMs00541228
CHEMBLOCK-ZINC03998666