MMsINC Database Search


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MMsINC code: MMs03048873

Type: Neutral
Formula: C₁₇H₂₅N

SMILES:

N1c2c(CC1C1CCCC1)cc(cc2)C(CC)C

InChI:

InChI=1/C17H25N/c1-3-12(2)14-8-9-16-15(10-14)11-17(18-16)13-6-4-5-7-13/h8-10,12-13,17-18H,3-7,11H2,1-2H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7398 kcal/mol

Physical Properties
Molecular Weight: 243.394 g/mol	logS: -5.04394	SlogP: 4.72687	Reactive groups: 0

Topological Properties
Globularity: 0.0570165	Sterimol/B1: 2.78335	Sterimol/B2: 3.10171	Sterimol/B3: 4.5062
Sterimol/B4: 5.0428	Sterimol/L: 16.1843

Surface and Volume Properties
Accessible surface: 518.796	Positive charged surface: 387.648	Negative charged surface: 131.148	Volume: 276.25
Hydrophobic surface: 458.819	Hydrophilic surface: 59.977

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.