MMsINC Database Search


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MMsINC code: MMs01431375

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NC(CCc1ccccc1)C)CN(Cc1ccccc1C)C

InChI:

InChI=1/C21H28N2O/c1-17-9-7-8-12-20(17)15-23(3)16-21(24)22-18(2)13-14-19-10-5-4-6-11-19/h4-12,18H,13-16H2,1-3H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5958 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.26117	SlogP: 3.83069	Reactive groups: 0

Topological Properties
Globularity: 0.0613358	Sterimol/B1: 2.29804	Sterimol/B2: 3.23466	Sterimol/B3: 4.37596
Sterimol/B4: 7.63831	Sterimol/L: 19.2168

Surface and Volume Properties
Accessible surface: 646.264	Positive charged surface: 428.287	Negative charged surface: 217.977	Volume: 354
Hydrophobic surface: 591.458	Hydrophilic surface: 54.806

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

MMs01431376
ENAMINE-ZINC03420062