MMsINC Database Search


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MMsINC code: MMs01178586

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1ncccc1)CCCC)c1nccc2c1cccc2

InChI:

InChI=1/C20H21N3O/c1-2-3-14-23(15-17-9-6-7-12-21-17)20(24)19-18-10-5-4-8-16(18)11-13-22-19/h4-13H,2-3,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7629 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.90456	SlogP: 4.3387	Reactive groups: 0

Topological Properties
Globularity: 0.188535	Sterimol/B1: 2.2966	Sterimol/B2: 4.3744	Sterimol/B3: 5.30772
Sterimol/B4: 8.19592	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 577.942	Positive charged surface: 385.53	Negative charged surface: 186.39	Volume: 328.125
Hydrophobic surface: 511.283	Hydrophilic surface: 66.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.