MMsINC Database Search


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MMsINC code: MMs01616680

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(CC)(C)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1466 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.76864	SlogP: 2.1712	Reactive groups: 0

Topological Properties
Globularity: 0.0627843	Sterimol/B1: 3.55806	Sterimol/B2: 3.65404	Sterimol/B3: 5.53138
Sterimol/B4: 6.62053	Sterimol/L: 14.2777

Surface and Volume Properties
Accessible surface: 536.853	Positive charged surface: 355.884	Negative charged surface: 180.969	Volume: 286.375
Hydrophobic surface: 397.109	Hydrophilic surface: 139.744

Pharmacophoric Properties
Hydrogen bond donors: 1	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.