MMsINC Database Search


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MMsINC code: MMs00767677

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C1CCCc2nc(ncc12)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C16H17N3O/c1-10-6-11(2)8-12(7-10)18-16-17-9-13-14(19-16)4-3-5-15(13)20/h6-9H,3-5H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8311 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.18303	SlogP: 3.35601	Reactive groups: 0

Topological Properties
Globularity: 0.0376721	Sterimol/B1: 2.0139	Sterimol/B2: 2.3416	Sterimol/B3: 3.64161
Sterimol/B4: 6.76229	Sterimol/L: 15.2789

Surface and Volume Properties
Accessible surface: 505.429	Positive charged surface: 347.84	Negative charged surface: 157.589	Volume: 262.875
Hydrophobic surface: 419.813	Hydrophilic surface: 85.616

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.