MMsINC Database Search


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MMsINC code: MMs01850025

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1cnc2c(n(c3c2cc(cc3)C)C)c1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C22H23N5/c1-16-8-9-19-18(14-16)20-21(25(19)2)22(24-15-23-20)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.574 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -4.87031	SlogP: 4.11572	Reactive groups: 0

Topological Properties
Globularity: 0.0502623	Sterimol/B1: 3.43056	Sterimol/B2: 3.77299	Sterimol/B3: 3.86561
Sterimol/B4: 6.52113	Sterimol/L: 19.2899

Surface and Volume Properties
Accessible surface: 616.976	Positive charged surface: 421.645	Negative charged surface: 189.401	Volume: 358.875
Hydrophobic surface: 534.495	Hydrophilic surface: 82.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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.