MMsINC Database Search


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MMsINC code: MMs03161224

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

O=C(NC(CCCC(C)C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C17H27NO/c1-13(2)6-5-7-15(4)18-17(19)12-16-10-8-14(3)9-11-16/h8-11,13,15H,5-7,12H2,1-4H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6736 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -4.98347	SlogP: 3.86849	Reactive groups: 0

Topological Properties
Globularity: 0.0538919	Sterimol/B1: 2.59219	Sterimol/B2: 3.1716	Sterimol/B3: 4.32804
Sterimol/B4: 6.74886	Sterimol/L: 17.4131

Surface and Volume Properties
Accessible surface: 586.779	Positive charged surface: 408.911	Negative charged surface: 177.869	Volume: 298.625
Hydrophobic surface: 494.885	Hydrophilic surface: 91.894

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

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.