MMsINC Database Search


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MMsINC code: MMs02335982

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

N(C(CC)C)c1ccccc1

InChI:

InChI=1/C10H15N/c1-3-9(2)11-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6835 kcal/mol

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -2.03753	SlogP: 2.897	Reactive groups: 0

Topological Properties
Globularity: 0.153561	Sterimol/B1: 2.19693	Sterimol/B2: 2.48333	Sterimol/B3: 4.37501
Sterimol/B4: 5.28987	Sterimol/L: 11.3274

Surface and Volume Properties
Accessible surface: 373.168	Positive charged surface: 243.937	Negative charged surface: 129.231	Volume: 176.125
Hydrophobic surface: 320.21	Hydrophilic surface: 52.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.