MMsINC Database Search


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MMsINC code: MMs01155888

Type: Neutral
Formula: C₁₇H₂₇N₃O₂

SMILES:

O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(=O)C)CC(C)C

InChI:

InChI=1/C17H27N3O2/c1-13(2)10-19(14(3)21)12-17(22)20(15-7-8-15)11-16-6-5-9-18(16)4/h5-6,9,13,15H,7-8,10-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1424 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -1.27224	SlogP: 2.6462	Reactive groups: 0

Topological Properties
Globularity: 0.130254	Sterimol/B1: 2.90402	Sterimol/B2: 4.46848	Sterimol/B3: 4.9194
Sterimol/B4: 6.03872	Sterimol/L: 14.9766

Surface and Volume Properties
Accessible surface: 541.461	Positive charged surface: 370.084	Negative charged surface: 171.377	Volume: 322.75
Hydrophobic surface: 399.336	Hydrophilic surface: 142.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.