MMsINC Database Search


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MMsINC code: MMs00089548

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)CN1CCC(CC1)C

InChI:

InChI=1/C18H22N2O/c1-14-8-10-20(11-9-14)13-18(21)19-17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0949 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.63211	SlogP: 3.5102	Reactive groups: 0

Topological Properties
Globularity: 0.0485873	Sterimol/B1: 3.05829	Sterimol/B2: 3.10041	Sterimol/B3: 3.96315
Sterimol/B4: 6.28862	Sterimol/L: 17.1229

Surface and Volume Properties
Accessible surface: 551.025	Positive charged surface: 380.795	Negative charged surface: 159.665	Volume: 294.875
Hydrophobic surface: 493.305	Hydrophilic surface: 57.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00089549
ASINEX-ZINC00194745