MMsINC Database Search


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MMsINC code: MMs00528935

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O(C)c1c2NCCCc2ccc1

InChI:

InChI=1/C10H13NO/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2,4,6,11H,3,5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6579 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.61736	SlogP: 2.05327	Reactive groups: 0

Topological Properties
Globularity: 0.0592846	Sterimol/B1: 2.85257	Sterimol/B2: 2.899	Sterimol/B3: 3.00116
Sterimol/B4: 5.82412	Sterimol/L: 10.8363

Surface and Volume Properties
Accessible surface: 365.187	Positive charged surface: 284.146	Negative charged surface: 81.0417	Volume: 170.5
Hydrophobic surface: 323.803	Hydrophilic surface: 41.384

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.