MMsINC Database Search


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MMsINC code: MMs02310779

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(C(C(C)C)c1ncccc1)C

InChI:

InChI=1/C11H15NO/c1-8(2)11(9(3)13)10-6-4-5-7-12-10/h4-8,11H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6444 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.88561	SlogP: 2.4102	Reactive groups: 0

Topological Properties
Globularity: 0.203795	Sterimol/B1: 3.14248	Sterimol/B2: 3.56576	Sterimol/B3: 3.72033
Sterimol/B4: 5.95879	Sterimol/L: 10.9201

Surface and Volume Properties
Accessible surface: 390.232	Positive charged surface: 256.938	Negative charged surface: 133.294	Volume: 191.5
Hydrophobic surface: 323.546	Hydrophilic surface: 66.686

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.