MMsINC Database Search


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MMsINC code: MMs00174773

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1c2ncccc2c(cc1)CNc1cccc(C)c1C

InChI:

InChI=1/C18H18N2O/c1-12-5-3-7-16(13(12)2)20-11-14-8-9-17(21)18-15(14)6-4-10-19-18/h3-10,20-21H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.616 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.81022	SlogP: 4.43574	Reactive groups: 0

Topological Properties
Globularity: 0.14904	Sterimol/B1: 2.91304	Sterimol/B2: 3.86857	Sterimol/B3: 5.18693
Sterimol/B4: 5.34138	Sterimol/L: 14.9968

Surface and Volume Properties
Accessible surface: 524.089	Positive charged surface: 327.852	Negative charged surface: 192.4	Volume: 282.375
Hydrophobic surface: 449.969	Hydrophilic surface: 74.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.