MMsINC Database Search


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MMsINC code: MMs01154140

Type: Neutral
Formula: C₁₇H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C17H27N3O2/c1-5-13(2)19(14(3)21)12-17(22)20(15-8-9-15)11-16-7-6-10-18(16)4/h6-7,10,13,15H,5,8-9,11-12H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.965 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -1.39768	SlogP: 2.7887	Reactive groups: 0

Topological Properties
Globularity: 0.121273	Sterimol/B1: 3.11836	Sterimol/B2: 3.65969	Sterimol/B3: 4.47901
Sterimol/B4: 7.03672	Sterimol/L: 14.1338

Surface and Volume Properties
Accessible surface: 546.55	Positive charged surface: 371.171	Negative charged surface: 175.38	Volume: 318.625
Hydrophobic surface: 404.68	Hydrophilic surface: 141.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.