MMsINC Database Search


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MMsINC code: MMs01735632

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2358 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.81025	SlogP: 5.2252	Reactive groups: 0

Topological Properties
Globularity: 0.313864	Sterimol/B1: 2.09357	Sterimol/B2: 4.73898	Sterimol/B3: 6.83093
Sterimol/B4: 7.67985	Sterimol/L: 12.5309

Surface and Volume Properties
Accessible surface: 530.147	Positive charged surface: 329.645	Negative charged surface: 189.43	Volume: 287.25
Hydrophobic surface: 484.271	Hydrophilic surface: 45.876

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.