MMsINC Database Search


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MMsINC code: MMs03076189

Type: Ionized
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7729 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -3.83973	SlogP: 1.2623	Reactive groups: 0

Topological Properties
Globularity: 0.0448396	Sterimol/B1: 2.21822	Sterimol/B2: 4.81435	Sterimol/B3: 5.13654
Sterimol/B4: 7.25358	Sterimol/L: 15.2475

Surface and Volume Properties
Accessible surface: 546.004	Positive charged surface: 380.794	Negative charged surface: 155.901	Volume: 303.375
Hydrophobic surface: 439.051	Hydrophilic surface: 106.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03076188
PUBCHEM-ZINC03787606