MMsINC Database Search


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MMsINC code: MMs00589911

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(N1CCC(CC1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H25NO/c1-13-9-11-18(12-10-13)16(19)14-5-7-15(8-6-14)17(2,3)4/h5-8,13H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.076 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -4.71397	SlogP: 3.8562	Reactive groups: 0

Topological Properties
Globularity: 0.0825657	Sterimol/B1: 2.56047	Sterimol/B2: 2.874	Sterimol/B3: 4.33791
Sterimol/B4: 6.17583	Sterimol/L: 15.5861

Surface and Volume Properties
Accessible surface: 520.879	Positive charged surface: 367.31	Negative charged surface: 153.569	Volume: 282.5
Hydrophobic surface: 417.258	Hydrophilic surface: 103.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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.