MMsINC Database Search


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MMsINC code: MMs00234889

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)CCC1CCCC1

InChI:

InChI=1/C15H18N2O/c18-15-12-7-3-4-8-13(12)16-14(17-15)10-9-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6873 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -4.87464	SlogP: 3.4304	Reactive groups: 0

Topological Properties
Globularity: 0.0383355	Sterimol/B1: 2.9159	Sterimol/B2: 3.46766	Sterimol/B3: 3.55415
Sterimol/B4: 5.64271	Sterimol/L: 15.1163

Surface and Volume Properties
Accessible surface: 486.688	Positive charged surface: 338.328	Negative charged surface: 148.359	Volume: 247.875
Hydrophobic surface: 407.08	Hydrophilic surface: 79.608

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: no related molecules available.