MMsINC Database Search


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MMsINC code: MMs01370837

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C1N(CC(=O)N2CCc3c2cccc3)C(=O)c2c1c(N)ccc2

InChI:

InChI=1/C18H15N3O3/c19-13-6-3-5-12-16(13)18(24)21(17(12)23)10-15(22)20-9-8-11-4-1-2-7-14(11)20/h1-7H,8-10,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1222 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.72992	SlogP: 1.45407	Reactive groups: 0

Topological Properties
Globularity: 0.0932589	Sterimol/B1: 2.99697	Sterimol/B2: 4.20905	Sterimol/B3: 4.47055
Sterimol/B4: 6.2355	Sterimol/L: 16.2348

Surface and Volume Properties
Accessible surface: 545.37	Positive charged surface: 322.931	Negative charged surface: 222.438	Volume: 291.875
Hydrophobic surface: 387.755	Hydrophilic surface: 157.615

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.