MMsINC Database Search


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MMsINC code: MMs02693154

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCC(C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C13H19NO/c1-9(2)8-14-13(15)12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3845 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.2096	SlogP: 2.68924	Reactive groups: 0

Topological Properties
Globularity: 0.0369079	Sterimol/B1: 1.969	Sterimol/B2: 2.56951	Sterimol/B3: 3.55524
Sterimol/B4: 6.96042	Sterimol/L: 14.3216

Surface and Volume Properties
Accessible surface: 468.488	Positive charged surface: 306.246	Negative charged surface: 162.242	Volume: 228.5
Hydrophobic surface: 389.894	Hydrophilic surface: 78.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.