MMsINC Database Search


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MMsINC code: MMs00595784

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

OC1CCCCc2c1[nH]c1c2cc(cc1)C1CCCCC1

InChI:

InChI=1/C19H25NO/c21-18-9-5-4-8-15-16-12-14(13-6-2-1-3-7-13)10-11-17(16)20-19(15)18/h10-13,18,20-21H,1-9H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4425 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -5.64933	SlogP: 5.07087	Reactive groups: 0

Topological Properties
Globularity: 0.0591147	Sterimol/B1: 3.22322	Sterimol/B2: 3.52302	Sterimol/B3: 3.78594
Sterimol/B4: 5.95185	Sterimol/L: 15.8888

Surface and Volume Properties
Accessible surface: 525.449	Positive charged surface: 391.905	Negative charged surface: 127.733	Volume: 296
Hydrophobic surface: 457.729	Hydrophilic surface: 67.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.