MMsINC Database Search


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MMsINC code: MMs00840939

Type: Ionized
Formula: C₁₅H₂₉N₂O+

SMILES:

O=C(N1CCCCCC1)C1CCC[NH+](C1)C(C)C

InChI:

InChI=1/C15H28N2O/c1-13(2)17-11-7-8-14(12-17)15(18)16-9-5-3-4-6-10-16/h13-14H,3-12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0087 kcal/mol

Physical Properties
Molecular Weight: 253.41 g/mol	logS: -1.44982	SlogP: 1.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0988828	Sterimol/B1: 2.60966	Sterimol/B2: 3.4979	Sterimol/B3: 4.58704
Sterimol/B4: 4.64308	Sterimol/L: 14.7732

Surface and Volume Properties
Accessible surface: 509.338	Positive charged surface: 414.266	Negative charged surface: 95.072	Volume: 283.5
Hydrophobic surface: 436.84	Hydrophilic surface: 72.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00840938
CHEMDIV-ZINC00212612