MMsINC Database Search


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MMsINC code: MMs03299295

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H25NO/c1-12(2)15-5-7-16(8-6-15)17(19)18-10-13(3)9-14(4)11-18/h5-8,12-14H,9-11H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6461 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -4.08707	SlogP: 3.9281	Reactive groups: 0

Topological Properties
Globularity: 0.0945242	Sterimol/B1: 2.17016	Sterimol/B2: 3.54733	Sterimol/B3: 4.87993
Sterimol/B4: 5.85715	Sterimol/L: 14.5752

Surface and Volume Properties
Accessible surface: 521.855	Positive charged surface: 367.365	Negative charged surface: 154.489	Volume: 284.875
Hydrophobic surface: 414.163	Hydrophilic surface: 107.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.