MMsINC Database Search


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MMsINC code: MMs00127725

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(C(=O)c1cccnc1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C14H18N2O3/c17-13(16-12-6-2-1-3-7-12)10-19-14(18)11-5-4-8-15-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8335 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.15218	SlogP: 1.6873	Reactive groups: 0

Topological Properties
Globularity: 0.0323606	Sterimol/B1: 3.213	Sterimol/B2: 3.34867	Sterimol/B3: 3.69446
Sterimol/B4: 3.86464	Sterimol/L: 17.3025

Surface and Volume Properties
Accessible surface: 518.103	Positive charged surface: 382.194	Negative charged surface: 135.909	Volume: 256.125
Hydrophobic surface: 417.968	Hydrophilic surface: 100.135

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.