MMsINC Database Search


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MMsINC code: MMs02807656

Type: Neutral
Formula: C₁₈H₂₇NO

SMILES:

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

InChI:

InChI=1/C18H27NO/c1-13-10-14(2)12-19(11-13)17(20)15-6-8-16(9-7-15)18(3,4)5/h6-9,13-14H,10-12H2,1-5H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5693 kcal/mol

Physical Properties
Molecular Weight: 273.42 g/mol	logS: -4.60229	SlogP: 4.1022	Reactive groups: 0

Topological Properties
Globularity: 0.105729	Sterimol/B1: 1.969	Sterimol/B2: 3.10383	Sterimol/B3: 4.13293
Sterimol/B4: 7.26303	Sterimol/L: 14.495

Surface and Volume Properties
Accessible surface: 532.793	Positive charged surface: 369.859	Negative charged surface: 162.934	Volume: 301.875
Hydrophobic surface: 411.985	Hydrophilic surface: 120.808

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.