MMsINC Database Search


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MMsINC code: MMs03305200

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O1CCCCC1n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C14H18N2O/c1-10-7-12-13(8-11(10)2)16(9-15-12)14-5-3-4-6-17-14/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0779 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.42395	SlogP: 3.44774	Reactive groups: 0

Topological Properties
Globularity: 0.0588834	Sterimol/B1: 3.11914	Sterimol/B2: 3.44829	Sterimol/B3: 4.33305
Sterimol/B4: 4.61652	Sterimol/L: 13.8917

Surface and Volume Properties
Accessible surface: 463.423	Positive charged surface: 329.687	Negative charged surface: 133.736	Volume: 238.125
Hydrophobic surface: 426.522	Hydrophilic surface: 36.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.