MMsINC Database Search


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MMsINC code: MMs02343045

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

Oc1ccc(cc1)CCc1ncccc1

InChI:

InChI=1/C13H13NO/c15-13-8-5-11(6-9-13)4-7-12-3-1-2-10-14-12/h1-3,5-6,8-10,15H,4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8757 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -1.78211	SlogP: 2.57234	Reactive groups: 0

Topological Properties
Globularity: 0.0363291	Sterimol/B1: 2.62475	Sterimol/B2: 2.67198	Sterimol/B3: 3.1995
Sterimol/B4: 4.70478	Sterimol/L: 14.8458

Surface and Volume Properties
Accessible surface: 433.538	Positive charged surface: 274.809	Negative charged surface: 158.729	Volume: 207.375
Hydrophobic surface: 374.203	Hydrophilic surface: 59.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.