MMsINC Database Search


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MMsINC code: MMs02637933

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

OC1CC(Cc2nc3c(cccc3)c(N)c12)(C)C

InChI:

InChI=1/C15H18N2O/c1-15(2)7-11-13(12(18)8-15)14(16)9-5-3-4-6-10(9)17-11/h3-6,12,18H,7-8H2,1-2H3,(H2,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5662 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.23609	SlogP: 2.91827	Reactive groups: 0

Topological Properties
Globularity: 0.0779266	Sterimol/B1: 1.9874	Sterimol/B2: 4.217	Sterimol/B3: 4.77985
Sterimol/B4: 4.97872	Sterimol/L: 13.4701

Surface and Volume Properties
Accessible surface: 449.777	Positive charged surface: 301.474	Negative charged surface: 142.283	Volume: 242.5
Hydrophobic surface: 323.171	Hydrophilic surface: 126.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.