MMsINC Database Search


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MMsINC code: MMs01308500

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9513 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.91199	SlogP: 5.70484	Reactive groups: 0

Topological Properties
Globularity: 0.0612634	Sterimol/B1: 3.81955	Sterimol/B2: 3.96043	Sterimol/B3: 4.85225
Sterimol/B4: 5.27703	Sterimol/L: 17.2749

Surface and Volume Properties
Accessible surface: 630.07	Positive charged surface: 392.92	Negative charged surface: 237.15	Volume: 347.25
Hydrophobic surface: 535.069	Hydrophilic surface: 95.001

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.