MMsINC Database Search


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MMsINC code: MMs00267761

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

O1CCN(CC1)CCCNC(=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H25N3O3/c1-13-5-3-6-15(14(13)2)19-17(22)16(21)18-7-4-8-20-9-11-23-12-10-20/h3,5-6H,4,7-12H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2079 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.78507	SlogP: 1.08044	Reactive groups: 0

Topological Properties
Globularity: 0.024803	Sterimol/B1: 3.14375	Sterimol/B2: 3.65721	Sterimol/B3: 3.72842
Sterimol/B4: 4.99239	Sterimol/L: 20.3113

Surface and Volume Properties
Accessible surface: 607.21	Positive charged surface: 449.305	Negative charged surface: 157.906	Volume: 318.25
Hydrophobic surface: 503.062	Hydrophilic surface: 104.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00267762
ASINEX-ZINC02290463