MMsINC Database Search


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MMsINC code: MMs01162150

Type: Ionized
Formula: C₁₉H₃₀N₃O+

SMILES:

O=C1N(CCC)C(=Nc2c1cccc2)C([NH2+]CCCCCC)C

InChI:

InChI=1/C19H29N3O/c1-4-6-7-10-13-20-15(3)18-21-17-12-9-8-11-16(17)19(23)22(18)14-5-2/h8-9,11-12,15,20H,4-7,10,13-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6135 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -4.75884	SlogP: 3.1146	Reactive groups: 0

Topological Properties
Globularity: 0.050865	Sterimol/B1: 2.70487	Sterimol/B2: 4.68323	Sterimol/B3: 6.26987
Sterimol/B4: 6.97881	Sterimol/L: 17.9256

Surface and Volume Properties
Accessible surface: 650.954	Positive charged surface: 472.519	Negative charged surface: 178.435	Volume: 349.375
Hydrophobic surface: 535.122	Hydrophilic surface: 115.832

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:

MMs01162149
COMGENEX-ZINC04796702