MMsINC Database Search


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MMsINC code: MMs01145231

Type: Ionized
Formula: C₁₅H₃₀N₃O₂+

SMILES:

O=C(N1CC(N(CC1)C(=O)CCCC)C)C([NH3+])C(C)C

InChI:

InChI=1/C15H29N3O2/c1-5-6-7-13(19)18-9-8-17(10-12(18)4)15(20)14(16)11(2)3/h11-12,14H,5-10,16H2,1-4H3/p+1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3653 kcal/mol

Physical Properties
Molecular Weight: 284.424 g/mol	logS: -1.83704	SlogP: 0.5024	Reactive groups: 0

Topological Properties
Globularity: 0.0619723	Sterimol/B1: 3.19135	Sterimol/B2: 3.59224	Sterimol/B3: 3.85584
Sterimol/B4: 7.53555	Sterimol/L: 16.3517

Surface and Volume Properties
Accessible surface: 578.664	Positive charged surface: 458.24	Negative charged surface: 120.424	Volume: 308.125
Hydrophobic surface: 401.583	Hydrophilic surface: 177.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01145230
COMGENEX-ZINC04527157