MMsINC Database Search


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MMsINC code: MMs02855141

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5052 kcal/mol

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

Topological Properties
Globularity: 0.0512838	Sterimol/B1: 2.13998	Sterimol/B2: 2.489	Sterimol/B3: 4.4011
Sterimol/B4: 5.58319	Sterimol/L: 15.6475

Surface and Volume Properties
Accessible surface: 487.863	Positive charged surface: 324.565	Negative charged surface: 163.297	Volume: 253.75
Hydrophobic surface: 404.77	Hydrophilic surface: 83.093

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

MMs02855142
PUBCHEM-ZINC02019512