MMsINC Database Search


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MMsINC code: MMs02955584

Type: Neutral
Formula: C₂₃H₃₆N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCC(=O)NNC=1CCCCC=1)C(C)(C)C

InChI:

InChI=1/C23H36N2O2/c1-22(2,3)18-14-16(15-19(21(18)27)23(4,5)6)12-13-20(26)25-24-17-10-8-7-9-11-17/h10,14-15,24,27H,7-9,11-13H2,1-6H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.98 kcal/mol

Physical Properties
Molecular Weight: 372.553 g/mol	logS: -5.42304	SlogP: 4.99847	Reactive groups: 0

Topological Properties
Globularity: 0.0694906	Sterimol/B1: 2.44116	Sterimol/B2: 3.98734	Sterimol/B3: 4.44706
Sterimol/B4: 9.75313	Sterimol/L: 18.2328

Surface and Volume Properties
Accessible surface: 707.385	Positive charged surface: 492.919	Negative charged surface: 214.466	Volume: 400.125
Hydrophobic surface: 514.562	Hydrophilic surface: 192.823

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.