MMsINC Database Search


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MMsINC code: MMs00424229

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(NCC(n1nc(cc1C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O/c1-11-5-7-15(8-6-11)16(20)17-10-14(4)19-13(3)9-12(2)18-19/h5-9,14H,10H2,1-4H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2597 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.08331	SlogP: 2.89486	Reactive groups: 0

Topological Properties
Globularity: 0.0539327	Sterimol/B1: 3.72771	Sterimol/B2: 3.90149	Sterimol/B3: 3.98336
Sterimol/B4: 4.48761	Sterimol/L: 17.7497

Surface and Volume Properties
Accessible surface: 563.277	Positive charged surface: 348.488	Negative charged surface: 214.789	Volume: 285
Hydrophobic surface: 492.229	Hydrophilic surface: 71.048

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.