MMsINC Database Search


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MMsINC code: MMs00250429

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)NC(C)C)C(=Nc2c1cccc2)C(C)C

InChI:

InChI=1/C16H21N3O2/c1-10(2)15-18-13-8-6-5-7-12(13)16(21)19(15)9-14(20)17-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0536 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.32335	SlogP: 2.353	Reactive groups: 0

Topological Properties
Globularity: 0.0974394	Sterimol/B1: 2.3781	Sterimol/B2: 2.40841	Sterimol/B3: 4.85676
Sterimol/B4: 7.98139	Sterimol/L: 15.2541

Surface and Volume Properties
Accessible surface: 549.753	Positive charged surface: 354.257	Negative charged surface: 195.496	Volume: 288.875
Hydrophobic surface: 400.866	Hydrophilic surface: 148.887

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.