MMsINC Database Search


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MMsINC code: MMs00886331

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCCCc1nc2c(n1CC(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C21H25N3O/c1-16(2)15-24-19-12-7-6-11-18(19)23-20(24)13-8-14-22-21(25)17-9-4-3-5-10-17/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3201 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.43843	SlogP: 4.32127	Reactive groups: 0

Topological Properties
Globularity: 0.104895	Sterimol/B1: 2.04103	Sterimol/B2: 3.21889	Sterimol/B3: 5.42229
Sterimol/B4: 8.52508	Sterimol/L: 18.4281

Surface and Volume Properties
Accessible surface: 629.088	Positive charged surface: 393.915	Negative charged surface: 235.173	Volume: 350
Hydrophobic surface: 526.968	Hydrophilic surface: 102.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.