MMsINC Database Search


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MMsINC code: MMs00106407

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

o1c2c(nc1-c1ccc(N)cc1)cc(cc2)C(CC)C

InChI:

InChI=1/C17H18N2O/c1-3-11(2)13-6-9-16-15(10-13)19-17(20-16)12-4-7-14(18)8-5-12/h4-11H,3,18H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7809 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -6.44101	SlogP: 4.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0293636	Sterimol/B1: 2.40966	Sterimol/B2: 3.03017	Sterimol/B3: 4.82351
Sterimol/B4: 5.40793	Sterimol/L: 17.6336

Surface and Volume Properties
Accessible surface: 525.069	Positive charged surface: 342.615	Negative charged surface: 182.454	Volume: 271.375
Hydrophobic surface: 384.745	Hydrophilic surface: 140.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.