MMsINC Database Search


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MMsINC code: MMs01651506

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1NC(C(C(=O)N(C)C)=C(N1)C)c1ccc(cc1)CC

InChI:

InChI=1/C16H21N3O2/c1-5-11-6-8-12(9-7-11)14-13(15(20)19(3)4)10(2)17-16(21)18-14/h6-9,14H,5H2,1-4H3,(H2,17,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3478 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.16511	SlogP: 2.06057	Reactive groups: 0

Topological Properties
Globularity: 0.162595	Sterimol/B1: 3.09719	Sterimol/B2: 4.17975	Sterimol/B3: 4.86066
Sterimol/B4: 7.19509	Sterimol/L: 13.4213

Surface and Volume Properties
Accessible surface: 520.786	Positive charged surface: 369.512	Negative charged surface: 151.274	Volume: 289.75
Hydrophobic surface: 391.012	Hydrophilic surface: 129.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.