MMsINC Database Search


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MMsINC code: MMs00864693

Type: Neutral
Formula: C₁₃H₁₉N

SMILES:

N1c2c(ccc(C)c2C)C(CC1C)C

InChI:

InChI=1/C13H19N/c1-8-5-6-12-9(2)7-10(3)14-13(12)11(8)4/h5-6,9-10,14H,7H2,1-4H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7667 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -3.0438	SlogP: 3.61104	Reactive groups: 0

Topological Properties
Globularity: 0.0904093	Sterimol/B1: 3.07864	Sterimol/B2: 3.33931	Sterimol/B3: 4.25516
Sterimol/B4: 4.57076	Sterimol/L: 11.573

Surface and Volume Properties
Accessible surface: 413.871	Positive charged surface: 283.307	Negative charged surface: 130.563	Volume: 211.625
Hydrophobic surface: 361.732	Hydrophilic surface: 52.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.