MMsINC Database Search


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MMsINC code: MMs00867418

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

Oc1ccc(cc1)CC1NC(=O)C2N(CCC2)C1=O

InChI:

InChI=1/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0633 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.99833	SlogP: 0.42407	Reactive groups: 0

Topological Properties
Globularity: 0.0557588	Sterimol/B1: 2.54182	Sterimol/B2: 3.18276	Sterimol/B3: 3.61013
Sterimol/B4: 5.40692	Sterimol/L: 14.8297

Surface and Volume Properties
Accessible surface: 466.464	Positive charged surface: 301.653	Negative charged surface: 164.812	Volume: 243.25
Hydrophobic surface: 322.744	Hydrophilic surface: 143.72

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

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.