MMsINC Database Search


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MMsINC code: MMs00838211

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

OC(=O)c1cc2c3CCCC4NCCn(c34)c2cc1

InChI:

InChI=1/C15H16N2O2/c18-15(19)9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-5,8,12,16H,1-3,6-7H2,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.544 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.16786	SlogP: 2.68197	Reactive groups: 0

Topological Properties
Globularity: 0.0501126	Sterimol/B1: 2.84717	Sterimol/B2: 3.12421	Sterimol/B3: 3.53478
Sterimol/B4: 6.09402	Sterimol/L: 13.4957

Surface and Volume Properties
Accessible surface: 453.372	Positive charged surface: 317.757	Negative charged surface: 129.803	Volume: 244.125
Hydrophobic surface: 330.669	Hydrophilic surface: 122.703

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.