MMsINC Database Search


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MMsINC code: MMs01891942

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O(CC)c1ccc(cc1)CNCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-2-23-20-12-10-18(11-13-20)16-22-17-21(14-6-7-15-21)19-8-4-3-5-9-19/h3-5,8-13,22H,2,6-7,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2027 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -4.66428	SlogP: 4.9533	Reactive groups: 0

Topological Properties
Globularity: 0.109002	Sterimol/B1: 3.07467	Sterimol/B2: 5.00306	Sterimol/B3: 5.26257
Sterimol/B4: 6.01712	Sterimol/L: 16.529

Surface and Volume Properties
Accessible surface: 620.078	Positive charged surface: 424.396	Negative charged surface: 195.682	Volume: 336.625
Hydrophobic surface: 582.128	Hydrophilic surface: 37.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01891943
IBS-ZINC04762803