MMsINC Database Search


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MMsINC code: MMs00345301

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1N=C(CC1C(=O)NC1CCCC1)c1ccccc1O

InChI:

InChI=1/C15H18N2O3/c18-13-8-4-3-7-11(13)12-9-14(20-17-12)15(19)16-10-5-1-2-6-10/h3-4,7-8,10,14,18H,1-2,5-6,9H2,(H,16,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3946 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.71464	SlogP: 1.944	Reactive groups: 0

Topological Properties
Globularity: 0.0730928	Sterimol/B1: 2.46154	Sterimol/B2: 3.46771	Sterimol/B3: 3.70958
Sterimol/B4: 6.59172	Sterimol/L: 15.3607

Surface and Volume Properties
Accessible surface: 522.46	Positive charged surface: 337.632	Negative charged surface: 184.828	Volume: 265
Hydrophobic surface: 402.795	Hydrophilic surface: 119.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.