MMsINC Database Search


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MMsINC code: MMs00602860

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N\N=C(/C)\c1ccccc1)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C21H26N2O/c1-15(2)14-18-10-12-19(13-11-18)16(3)21(24)23-22-17(4)20-8-6-5-7-9-20/h5-13,15-16H,14H2,1-4H3,(H,23,24)/b22-17+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.333 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -6.12713	SlogP: 4.52897	Reactive groups: 0

Topological Properties
Globularity: 0.0367321	Sterimol/B1: 1.969	Sterimol/B2: 4.90194	Sterimol/B3: 5.06208
Sterimol/B4: 5.41334	Sterimol/L: 20.3972

Surface and Volume Properties
Accessible surface: 635.247	Positive charged surface: 396.098	Negative charged surface: 239.15	Volume: 348.125
Hydrophobic surface: 528.923	Hydrophilic surface: 106.324

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: no related molecules available.