MMsINC Database Search


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MMsINC code: MMs01058216

Type: Neutral
Formula: C₂₂H₂₈N₆

SMILES:

n1cnc2n3CCCCCc3nc2c1N1CC(N(CC1)c1ccc(cc1)C)C

InChI:

InChI=1/C22H28N6/c1-16-7-9-18(10-8-16)27-13-12-26(14-17(27)2)21-20-22(24-15-23-21)28-11-5-3-4-6-19(28)25-20/h7-10,15,17H,3-6,11-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.005 kcal/mol

Physical Properties
Molecular Weight: 376.508 g/mol	logS: -4.89734	SlogP: 3.84259	Reactive groups: 0

Topological Properties
Globularity: 0.0360928	Sterimol/B1: 2.80341	Sterimol/B2: 3.1961	Sterimol/B3: 3.87501
Sterimol/B4: 8.00802	Sterimol/L: 19.2218

Surface and Volume Properties
Accessible surface: 655.972	Positive charged surface: 510.403	Negative charged surface: 145.569	Volume: 377.875
Hydrophobic surface: 553.354	Hydrophilic surface: 102.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.