MMsINC Database Search


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MMsINC code: MMs03047813

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

N1c2c(CC1C(C)(C)C)c(ccc2C)C

InChI:

InChI=1/C14H21N/c1-9-6-7-10(2)13-11(9)8-12(15-13)14(3,4)5/h6-7,12,15H,8H2,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.008 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.93212	SlogP: 3.68611	Reactive groups: 0

Topological Properties
Globularity: 0.107714	Sterimol/B1: 1.969	Sterimol/B2: 3.17109	Sterimol/B3: 3.53787
Sterimol/B4: 7.74609	Sterimol/L: 11.6821

Surface and Volume Properties
Accessible surface: 439.012	Positive charged surface: 296.46	Negative charged surface: 142.552	Volume: 233.625
Hydrophobic surface: 381.567	Hydrophilic surface: 57.445

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.