MMsINC Database Search


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MMsINC code: MMs02334770

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

OC(C(N(C)C)C)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C19H25NO/c1-13(20(2)3)19(21)18-12-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-13,19,21H,4-5,8-9H2,1-3H3/t13-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7344 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -5.13512	SlogP: 3.79754	Reactive groups: 0

Topological Properties
Globularity: 0.0846659	Sterimol/B1: 2.39582	Sterimol/B2: 2.52792	Sterimol/B3: 4.61409
Sterimol/B4: 7.94902	Sterimol/L: 14.4295

Surface and Volume Properties
Accessible surface: 515.691	Positive charged surface: 369.236	Negative charged surface: 137.55	Volume: 300.375
Hydrophobic surface: 465.757	Hydrophilic surface: 49.934

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02334771
NCID-ZINC01706354