MMsINC Database Search


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MMsINC code: MMs01224695

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(CN1CCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H18N2O/c1-11-15(12-6-2-3-7-13(12)16-11)14(18)10-17-8-4-5-9-17/h2-3,6-7,16H,4-5,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5675 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.74335	SlogP: 2.75482	Reactive groups: 0

Topological Properties
Globularity: 0.0520568	Sterimol/B1: 2.39252	Sterimol/B2: 3.21899	Sterimol/B3: 3.64322
Sterimol/B4: 7.68518	Sterimol/L: 14.3523

Surface and Volume Properties
Accessible surface: 480.68	Positive charged surface: 317.583	Negative charged surface: 158.182	Volume: 250.75
Hydrophobic surface: 422.882	Hydrophilic surface: 57.798

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

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Ions/Tautomers related molecules

MMs01224696
ENAMINE-ZINC00126139