MMsINC Database Search


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MMsINC code: MMs02822605

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

Nc1cc(ccc1)C(CC)C

InChI:

InChI=1/C10H15N/c1-3-8(2)9-5-4-6-10(11)7-9/h4-8H,3,11H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4586 kcal/mol

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -3.12534	SlogP: 2.7823	Reactive groups: 0

Topological Properties
Globularity: 0.136158	Sterimol/B1: 2.52996	Sterimol/B2: 3.14484	Sterimol/B3: 4.67339
Sterimol/B4: 4.85232	Sterimol/L: 11.3332

Surface and Volume Properties
Accessible surface: 371.259	Positive charged surface: 252.081	Negative charged surface: 119.178	Volume: 172
Hydrophobic surface: 267.568	Hydrophilic surface: 103.691

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.