MMsINC Database Search


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MMsINC code: MMs02964199

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

O1CCN(CC1)CCCNc1ccc(cc1N)C(O)=O

InChI:

InChI=1/C14H21N3O3/c15-12-10-11(14(18)19)2-3-13(12)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2437 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.26276	SlogP: 1.1012	Reactive groups: 0

Topological Properties
Globularity: 0.025126	Sterimol/B1: 2.51191	Sterimol/B2: 3.10365	Sterimol/B3: 3.18211
Sterimol/B4: 5.98217	Sterimol/L: 17.5535

Surface and Volume Properties
Accessible surface: 531.653	Positive charged surface: 409.233	Negative charged surface: 122.42	Volume: 273.75
Hydrophobic surface: 357.721	Hydrophilic surface: 173.932

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.