MMsINC Database Search


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MMsINC code: MMs03437370

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(N\N=C(\C)/C1CC1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C16H21N3O2/c1-3-4-15(20)17-14-9-7-13(8-10-14)16(21)19-18-11(2)12-5-6-12/h7-10,12H,3-6H2,1-2H3,(H,17,20)(H,19,21)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6161 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.31171	SlogP: 2.9409	Reactive groups: 0

Topological Properties
Globularity: 0.0196029	Sterimol/B1: 2.92739	Sterimol/B2: 3.00262	Sterimol/B3: 3.40969
Sterimol/B4: 6.84078	Sterimol/L: 17.9692

Surface and Volume Properties
Accessible surface: 577.82	Positive charged surface: 377.524	Negative charged surface: 200.296	Volume: 294.75
Hydrophobic surface: 421.855	Hydrophilic surface: 155.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.