MMsINC Database Search


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MMsINC code: MMs03048863

Type: Neutral
Formula: C₁₆H₂₅N

SMILES:

N1c2c(CC1C(C)(C)C)cc(cc2)C(CC)C

InChI:

InChI=1/C16H25N/c1-6-11(2)12-7-8-14-13(9-12)10-15(17-14)16(3,4)5/h7-9,11,15,17H,6,10H2,1-5H3/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7129 kcal/mol

Physical Properties
Molecular Weight: 231.383 g/mol	logS: -4.31731	SlogP: 4.58277	Reactive groups: 0

Topological Properties
Globularity: 0.0943232	Sterimol/B1: 2.71035	Sterimol/B2: 2.72918	Sterimol/B3: 4.78369
Sterimol/B4: 5.42179	Sterimol/L: 14.4792

Surface and Volume Properties
Accessible surface: 491.55	Positive charged surface: 348.422	Negative charged surface: 143.128	Volume: 267.375
Hydrophobic surface: 380.26	Hydrophilic surface: 111.29

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.