MMsINC Database Search


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MMsINC code: MMs00257001

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)c1cnc2c(cccc2)c1NCCCO)CC

InChI:

InChI=1/C15H18N2O3/c1-2-20-15(19)12-10-17-13-7-4-3-6-11(13)14(12)16-8-5-9-18/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.047 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.47805	SlogP: 2.2058	Reactive groups: 0

Topological Properties
Globularity: 0.0579644	Sterimol/B1: 2.7191	Sterimol/B2: 3.2095	Sterimol/B3: 4.88744
Sterimol/B4: 8.42544	Sterimol/L: 14.4886

Surface and Volume Properties
Accessible surface: 533.016	Positive charged surface: 384.647	Negative charged surface: 143.979	Volume: 265.75
Hydrophobic surface: 394.366	Hydrophilic surface: 138.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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.