MMsINC Database Search


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MMsINC code: MMs02817641

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0651 kcal/mol

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

Topological Properties
Globularity: 0.0590105	Sterimol/B1: 3.11597	Sterimol/B2: 3.45524	Sterimol/B3: 4.33403
Sterimol/B4: 4.47526	Sterimol/L: 13.892

Surface and Volume Properties
Accessible surface: 462.253	Positive charged surface: 330.583	Negative charged surface: 131.67	Volume: 237.5
Hydrophobic surface: 425.673	Hydrophilic surface: 36.58

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.