MMsINC Database Search


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MMsINC code: MMs01191950

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N(Cc1cccnc1)Cc1nccn1Cc1ccccc1C)NCCC

InChI:

InChI=1/C22H27N5O/c1-3-10-25-22(28)27(15-19-8-6-11-23-14-19)17-21-24-12-13-26(21)16-20-9-5-4-7-18(20)2/h4-9,11-14H,3,10,15-17H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2578 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -2.87685	SlogP: 4.55582	Reactive groups: 0

Topological Properties
Globularity: 0.138414	Sterimol/B1: 3.25688	Sterimol/B2: 3.4994	Sterimol/B3: 4.99346
Sterimol/B4: 10.5869	Sterimol/L: 15.8528

Surface and Volume Properties
Accessible surface: 653.411	Positive charged surface: 461.132	Negative charged surface: 192.279	Volume: 388
Hydrophobic surface: 551.68	Hydrophilic surface: 101.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.