MMsINC Database Search


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MMsINC code: MMs02304597

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H28N2O/c1-20(2,3)15-7-11-17(12-8-15)22-19(24)23-18-13-9-16(10-14-18)21(4,5)6/h7-14H,1-6H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.261 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -7.29121	SlogP: 5.9256	Reactive groups: 0

Topological Properties
Globularity: 0.0407695	Sterimol/B1: 2.10118	Sterimol/B2: 3.36946	Sterimol/B3: 5.1108
Sterimol/B4: 5.16657	Sterimol/L: 19.0946

Surface and Volume Properties
Accessible surface: 624.905	Positive charged surface: 408.75	Negative charged surface: 216.155	Volume: 347.375
Hydrophobic surface: 462.795	Hydrophilic surface: 162.11

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

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Ions/Tautomers related molecules: no related molecules available.