MMsINC Database Search


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MMsINC code: MMs01177628

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)CCCC)c1nc2ncccc2cc1

InChI:

InChI=1/C20H21N3O/c1-2-3-14-23(15-16-8-5-4-6-9-16)20(24)18-12-11-17-10-7-13-21-19(17)22-18/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)=94.0618 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.43006	SlogP: 4.3387	Reactive groups: 0

Topological Properties
Globularity: 0.106864	Sterimol/B1: 2.17109	Sterimol/B2: 3.07301	Sterimol/B3: 4.51983
Sterimol/B4: 9.19505	Sterimol/L: 15.556

Surface and Volume Properties
Accessible surface: 572.411	Positive charged surface: 366.913	Negative charged surface: 199.277	Volume: 324.625
Hydrophobic surface: 504.53	Hydrophilic surface: 67.881

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.