MMsINC Database Search


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MMsINC code: MMs01452668

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(NCc1ccccc1)C(N(Cc1ccc(cc1)CC)C)C

InChI:

InChI=1/C20H26N2O/c1-4-17-10-12-19(13-11-17)15-22(3)16(2)20(23)21-14-18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3711 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -4.51315	SlogP: 3.91847	Reactive groups: 0

Topological Properties
Globularity: 0.0465795	Sterimol/B1: 2.5422	Sterimol/B2: 2.93353	Sterimol/B3: 4.32788
Sterimol/B4: 6.25352	Sterimol/L: 20.1582

Surface and Volume Properties
Accessible surface: 616.131	Positive charged surface: 413.019	Negative charged surface: 203.112	Volume: 336
Hydrophobic surface: 533.95	Hydrophilic surface: 82.181

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

MMs01452669
ENAMINE-ZINC03453944