MMsINC Database Search


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MMsINC code: MMs02706334

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

o1c2c(nc1-c1cc(N)ccc1)cc(cc2)C(CCC)C

InChI:

InChI=1/C18H20N2O/c1-3-5-12(2)13-8-9-17-16(11-13)20-18(21-17)14-6-4-7-15(19)10-14/h4,6-12H,3,5,19H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6541 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -6.95623	SlogP: 4.9806	Reactive groups: 0

Topological Properties
Globularity: 0.0442732	Sterimol/B1: 2.39202	Sterimol/B2: 4.21763	Sterimol/B3: 4.65691
Sterimol/B4: 5.93184	Sterimol/L: 18.3233

Surface and Volume Properties
Accessible surface: 560.399	Positive charged surface: 370.386	Negative charged surface: 190.013	Volume: 290.375
Hydrophobic surface: 417.158	Hydrophilic surface: 143.241

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.