MMsINC Database Search


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MMsINC code: MMs00257002

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C)c1NCCO)CC

InChI:

InChI=1/C15H18N2O3/c1-3-20-15(19)12-9-17-13-5-4-10(2)8-11(13)14(12)16-6-7-18/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.916 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.7502	SlogP: 2.12412	Reactive groups: 0

Topological Properties
Globularity: 0.0319814	Sterimol/B1: 2.77704	Sterimol/B2: 3.01935	Sterimol/B3: 4.00872
Sterimol/B4: 7.35986	Sterimol/L: 15.6491

Surface and Volume Properties
Accessible surface: 531.599	Positive charged surface: 393.055	Negative charged surface: 133.119	Volume: 267.75
Hydrophobic surface: 402.614	Hydrophilic surface: 128.985

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.