MMsINC Database Search


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MMsINC code: MMs02249400

Type: Neutral
Formula: C₁₉H₃₃NO

SMILES:

OC(C(N(CC)CC)CCCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H33NO/c1-6-9-10-18(20(7-2)8-3)19(21)17-13-11-16(12-14-17)15(4)5/h11-15,18-19,21H,6-10H2,1-5H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.092 kcal/mol

Physical Properties
Molecular Weight: 291.479 g/mol	logS: -4.77199	SlogP: 4.8395	Reactive groups: 0

Topological Properties
Globularity: 0.130229	Sterimol/B1: 2.55071	Sterimol/B2: 4.12091	Sterimol/B3: 4.55909
Sterimol/B4: 6.70164	Sterimol/L: 16.9674

Surface and Volume Properties
Accessible surface: 569.436	Positive charged surface: 407.1	Negative charged surface: 162.336	Volume: 335.875
Hydrophobic surface: 435.767	Hydrophilic surface: 133.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02249401
NCID-ZINC01595073