MMsINC Database Search


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MMsINC code: MMs03484366

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

N(C(CC)c1ccccc1)C

InChI:

InChI=1/C10H15N/c1-3-10(11-2)9-7-5-4-6-8-9/h4-8,10-11H,3H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7531 kcal/mol

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.65436	SlogP: 2.4526	Reactive groups: 0

Topological Properties
Globularity: 0.247681	Sterimol/B1: 2.40192	Sterimol/B2: 3.67797	Sterimol/B3: 3.72673
Sterimol/B4: 5.92701	Sterimol/L: 10.9304

Surface and Volume Properties
Accessible surface: 371.64	Positive charged surface: 267.361	Negative charged surface: 104.279	Volume: 175.125
Hydrophobic surface: 337.257	Hydrophilic surface: 34.383

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

MMs03484367
PUBCHEM-ZINC06002122