MMsINC Database Search


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MMsINC code: MMs02243458

Type: Neutral
Formula: C₉H₁₃N

SMILES:

n1ccc(cc1)CCCC

InChI:

InChI=1/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h5-8H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4453 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -2.14632	SlogP: 2.42417	Reactive groups: 0

Topological Properties
Globularity: 0.098737	Sterimol/B1: 2.10008	Sterimol/B2: 3.62112	Sterimol/B3: 3.62398
Sterimol/B4: 3.801	Sterimol/L: 11.7386

Surface and Volume Properties
Accessible surface: 355.379	Positive charged surface: 272.347	Negative charged surface: 83.0319	Volume: 157.5
Hydrophobic surface: 316.813	Hydrophilic surface: 38.566

Pharmacophoric Properties
Hydrogen bond donors: 0	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.