MMsINC Database Search


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MMsINC code: MMs02697499

Type: Neutral
Formula: C₂₂H₂₃N₃

SMILES:

n1c2c(n(CCC(C)C)c1Nc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C22H23N3/c1-16(2)14-15-25-21-13-6-5-11-20(21)24-22(25)23-19-12-7-9-17-8-3-4-10-18(17)19/h3-13,16H,14-15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.559 kcal/mol

Physical Properties
Molecular Weight: 329.447 g/mol	logS: -7.35795	SlogP: 6.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0638859	Sterimol/B1: 2.18877	Sterimol/B2: 2.6057	Sterimol/B3: 4.44445
Sterimol/B4: 10.314	Sterimol/L: 14.9604

Surface and Volume Properties
Accessible surface: 599.48	Positive charged surface: 357.02	Negative charged surface: 232.08	Volume: 343.5
Hydrophobic surface: 540.988	Hydrophilic surface: 58.492

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

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Ions/Tautomers related molecules: no related molecules available.