MMsINC Database Search


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MMsINC code: MMs03511474

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

Oc1cc2c(cc1)C(NCC2)c1ncccc1C

InChI:

InChI=1/C15H16N2O/c1-10-3-2-7-16-14(10)15-13-5-4-12(18)9-11(13)6-8-17-15/h2-5,7,9,15,17-18H,6,8H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.284 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -1.77045	SlogP: 2.42619	Reactive groups: 0

Topological Properties
Globularity: 0.246109	Sterimol/B1: 1.969	Sterimol/B2: 5.00641	Sterimol/B3: 5.02696
Sterimol/B4: 6.76993	Sterimol/L: 11.712

Surface and Volume Properties
Accessible surface: 453.217	Positive charged surface: 309.452	Negative charged surface: 143.765	Volume: 238.875
Hydrophobic surface: 377.848	Hydrophilic surface: 75.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03511475
PUBCHEM-ZINC06044995