MMsINC Database Search


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MMsINC code: MMs01787281

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O(C(C)C)C(n1c2c(c3c1cccc3)cccc2)CC

InChI:

InChI=1/C18H21NO/c1-4-18(20-13(2)3)19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19/h5-13,18H,4H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2522 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.62224	SlogP: 5.2236	Reactive groups: 0

Topological Properties
Globularity: 0.323623	Sterimol/B1: 2.56492	Sterimol/B2: 5.10087	Sterimol/B3: 6.63415
Sterimol/B4: 7.22205	Sterimol/L: 11.8478

Surface and Volume Properties
Accessible surface: 517.914	Positive charged surface: 309.997	Negative charged surface: 195.175	Volume: 290
Hydrophobic surface: 458.918	Hydrophilic surface: 58.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.