MMsINC Database Search


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MMsINC code: MMs02855135

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

OC(C(NCc1ccncc1)C)c1ccccc1

InChI:

InChI=1/C15H18N2O/c1-12(15(18)14-5-3-2-4-6-14)17-11-13-7-9-16-10-8-13/h2-10,12,15,17-18H,11H2,1H3/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2646 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -1.75981	SlogP: 2.6552	Reactive groups: 0

Topological Properties
Globularity: 0.0529706	Sterimol/B1: 2.15117	Sterimol/B2: 2.47775	Sterimol/B3: 4.41275
Sterimol/B4: 5.58125	Sterimol/L: 15.6474

Surface and Volume Properties
Accessible surface: 488.486	Positive charged surface: 321.262	Negative charged surface: 167.224	Volume: 253.625
Hydrophobic surface: 405.147	Hydrophilic surface: 83.339

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

MMs02855136
PUBCHEM-ZINC02019509