MMsINC Database Search


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MMsINC code: MMs02683843

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

Oc1c2c3N(CCC2(C)C)CCC(c3cc1)(C)C

InChI:

InChI=1/C16H23NO/c1-15(2)7-9-17-10-8-16(3,4)13-12(18)6-5-11(15)14(13)17/h5-6,18H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.018 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.7825	SlogP: 3.5612	Reactive groups: 0

Topological Properties
Globularity: 0.164139	Sterimol/B1: 2.46493	Sterimol/B2: 4.49589	Sterimol/B3: 4.7891
Sterimol/B4: 5.43688	Sterimol/L: 11.5631

Surface and Volume Properties
Accessible surface: 445.917	Positive charged surface: 329.882	Negative charged surface: 116.036	Volume: 259.75
Hydrophobic surface: 335.423	Hydrophilic surface: 110.494

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

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.