MMsINC Database Search


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MMsINC code: MMs00418088

Type: Ionized
Formula: C₁₆H₃₁N₃O+2

SMILES:

O=C(NC1CC1)C([NH+]1CCC([NH+]2CCCCC2)CC1)C

InChI:

InChI=1/C16H29N3O/c1-13(16(20)17-14-5-6-14)18-11-7-15(8-12-18)19-9-3-2-4-10-19/h13-15H,2-12H2,1H3,(H,17,20)/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8043 kcal/mol

Physical Properties
Molecular Weight: 281.444 g/mol	logS: -1.69623	SlogP: -1.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0756009	Sterimol/B1: 2.3066	Sterimol/B2: 2.40267	Sterimol/B3: 4.8023
Sterimol/B4: 5.98276	Sterimol/L: 17.5806

Surface and Volume Properties
Accessible surface: 564.28	Positive charged surface: 459.57	Negative charged surface: 104.71	Volume: 311.75
Hydrophobic surface: 445.164	Hydrophilic surface: 119.116

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

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Parent related molecule:

MMs00418087
ASINEX-ZINC04969034