MMsINC Database Search


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MMsINC code: MMs01674841

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(NC1CCCC(C)C1C)c1ccc(cc1)CC

InChI:

InChI=1/C17H25NO/c1-4-14-8-10-15(11-9-14)17(19)18-16-7-5-6-12(2)13(16)3/h8-13,16H,4-7H2,1-3H3,(H,18,19)/t12-,13+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6001 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -4.70828	SlogP: 3.80347	Reactive groups: 0

Topological Properties
Globularity: 0.121924	Sterimol/B1: 3.37128	Sterimol/B2: 3.53379	Sterimol/B3: 5.16775
Sterimol/B4: 5.49081	Sterimol/L: 15.185

Surface and Volume Properties
Accessible surface: 525.711	Positive charged surface: 351.365	Negative charged surface: 174.346	Volume: 284.375
Hydrophobic surface: 438.071	Hydrophilic surface: 87.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.