MMsINC Database Search


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MMsINC code: MMs00566353

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O1CCN(CC1)C=1NC(=O)C(Cc2ccc(OC)cc2)=C(N=1)C

InChI:

InChI=1/C17H21N3O3/c1-12-15(11-13-3-5-14(22-2)6-4-13)16(21)19-17(18-12)20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7445 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.88881	SlogP: 1.32967	Reactive groups: 0

Topological Properties
Globularity: 0.127994	Sterimol/B1: 2.09963	Sterimol/B2: 3.51494	Sterimol/B3: 4.88832
Sterimol/B4: 7.56069	Sterimol/L: 15.461

Surface and Volume Properties
Accessible surface: 556.763	Positive charged surface: 425.032	Negative charged surface: 131.731	Volume: 303.625
Hydrophobic surface: 455.999	Hydrophilic surface: 100.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.