MMsINC Database Search


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MMsINC code: MMs01177689

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1ccncc1)CCCC)c1nccc2c1cccc2

InChI:

InChI=1/C20H21N3O/c1-2-3-14-23(15-16-8-11-21-12-9-16)20(24)19-18-7-5-4-6-17(18)10-13-22-19/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)=85.4523 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.75164	SlogP: 4.3387	Reactive groups: 0

Topological Properties
Globularity: 0.194514	Sterimol/B1: 2.31443	Sterimol/B2: 4.39338	Sterimol/B3: 5.31846
Sterimol/B4: 8.59433	Sterimol/L: 14.7664

Surface and Volume Properties
Accessible surface: 577.836	Positive charged surface: 395.822	Negative charged surface: 175.82	Volume: 329.125
Hydrophobic surface: 500.436	Hydrophilic surface: 77.4

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.