MMsINC Database Search


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MMsINC code: MMs00852707

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NC(CC)C)Cc1cc(ccc1)C

InChI:

InChI=1/C17H25N3O2/c1-4-14(3)18-16(21)12-20-9-8-19(17(20)22)11-15-7-5-6-13(2)10-15/h5-7,10,14H,4,8-9,11-12H2,1-3H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9252 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.81177	SlogP: 2.41372	Reactive groups: 0

Topological Properties
Globularity: 0.0469764	Sterimol/B1: 2.6786	Sterimol/B2: 3.64608	Sterimol/B3: 3.72893
Sterimol/B4: 6.43108	Sterimol/L: 17.7799

Surface and Volume Properties
Accessible surface: 595.075	Positive charged surface: 431.111	Negative charged surface: 163.964	Volume: 317.375
Hydrophobic surface: 482.551	Hydrophilic surface: 112.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.