MMsINC Database Search


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MMsINC code: MMs01105967

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)CC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H26N2O/c1-6-16-7-9-17(10-8-16)15(2)22-23-20(24)18-11-13-19(14-12-18)21(3,4)5/h7-14H,6H2,1-5H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.311 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -6.85303	SlogP: 4.70047	Reactive groups: 0

Topological Properties
Globularity: 0.0200338	Sterimol/B1: 2.69123	Sterimol/B2: 3.68716	Sterimol/B3: 4.54984
Sterimol/B4: 4.85674	Sterimol/L: 20.7294

Surface and Volume Properties
Accessible surface: 630.105	Positive charged surface: 384.46	Negative charged surface: 245.645	Volume: 344.875
Hydrophobic surface: 498.307	Hydrophilic surface: 131.798

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: no related molecules available.