MMsINC Database Search


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MMsINC code: MMs01171738

Type: Ionized
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]C)CC)c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-3-15(19-2)17-20-16-12-8-7-11-14(16)18(22)21(17)13-9-5-4-6-10-13/h4-12,15,19H,3H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7753 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.18085	SlogP: 2.3488	Reactive groups: 0

Topological Properties
Globularity: 0.180382	Sterimol/B1: 2.52794	Sterimol/B2: 3.569	Sterimol/B3: 5.62008
Sterimol/B4: 7.43108	Sterimol/L: 13.5599

Surface and Volume Properties
Accessible surface: 536.835	Positive charged surface: 354.168	Negative charged surface: 182.667	Volume: 302.25
Hydrophobic surface: 447.166	Hydrophilic surface: 89.669

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

search links for this molecule:

Parent related molecule:

MMs01171737
COMGENEX-ZINC04954909