MMsINC Database Search


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MMsINC code: MMs02125616

Type: Neutral
Formula: C₂₁H₃₃NO

SMILES:

Oc1c2CCC(N(CCC3CCCCC3)CCC)Cc2ccc1

InChI:

InChI=1/C21H33NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h6,9-10,17,19,23H,2-5,7-8,11-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3332 kcal/mol

Physical Properties
Molecular Weight: 315.501 g/mol	logS: -4.87351	SlogP: 4.93184	Reactive groups: 0

Topological Properties
Globularity: 0.140952	Sterimol/B1: 2.38608	Sterimol/B2: 3.42146	Sterimol/B3: 5.10065
Sterimol/B4: 9.03851	Sterimol/L: 16.0274

Surface and Volume Properties
Accessible surface: 613.308	Positive charged surface: 459.918	Negative charged surface: 153.39	Volume: 348.75
Hydrophobic surface: 546.437	Hydrophilic surface: 66.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02125617
LOPAC-ZINC02169418