MMsINC Database Search


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MMsINC code: MMs01030569

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC(CC)C)C

InChI:

InChI=1/C15H20N2O2/c1-4-10(2)16-9-12-11-7-5-6-8-13(11)17(3)14(12)15(18)19/h5-8,10,16H,4,9H2,1-3H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9462 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.2878	SlogP: 3.3902	Reactive groups: 0

Topological Properties
Globularity: 0.0728183	Sterimol/B1: 2.45764	Sterimol/B2: 3.69853	Sterimol/B3: 3.99264
Sterimol/B4: 7.92314	Sterimol/L: 12.6483

Surface and Volume Properties
Accessible surface: 502.234	Positive charged surface: 343.642	Negative charged surface: 152.614	Volume: 268.125
Hydrophobic surface: 372.788	Hydrophilic surface: 129.446

Pharmacophoric Properties
Hydrogen bond donors: 3	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.