MMsINC Database Search


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MMsINC code: MMs00363601

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C1NCCCC1

InChI:

InChI=1/C16H18N2O/c19-16(15-9-3-4-11-17-15)18-14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,15,17H,3-4,9,11H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4405 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.98594	SlogP: 2.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0510775	Sterimol/B1: 3.23934	Sterimol/B2: 3.35214	Sterimol/B3: 3.76023
Sterimol/B4: 6.73701	Sterimol/L: 15.0617

Surface and Volume Properties
Accessible surface: 485.263	Positive charged surface: 312.578	Negative charged surface: 162.328	Volume: 257
Hydrophobic surface: 437.074	Hydrophilic surface: 48.189

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

MMs00363602
ASINEX-ZINC04714016