MMsINC Database Search


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MMsINC code: MMs01157609

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

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

InChI:

InChI=1/C17H25N3O/c1-4-7-12-18-14(5-2)16-19-15-11-9-8-10-13(15)17(21)20(16)6-3/h8-11,14,18H,4-7,12H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3137 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.7284	SlogP: 2.3344	Reactive groups: 0

Topological Properties
Globularity: 0.171223	Sterimol/B1: 3.23287	Sterimol/B2: 3.96422	Sterimol/B3: 6.1037
Sterimol/B4: 7.30788	Sterimol/L: 16.178

Surface and Volume Properties
Accessible surface: 570.725	Positive charged surface: 402.157	Negative charged surface: 168.569	Volume: 312.5
Hydrophobic surface: 459.679	Hydrophilic surface: 111.046

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:

MMs01157608
COMGENEX-ZINC04753064