MMsINC Database Search


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MMsINC code: MMs03781373

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(c1)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.066 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.71635	SlogP: 3.65402	Reactive groups: 0

Topological Properties
Globularity: 0.0913725	Sterimol/B1: 4.0836	Sterimol/B2: 4.11051	Sterimol/B3: 4.48634
Sterimol/B4: 5.70429	Sterimol/L: 17.7476

Surface and Volume Properties
Accessible surface: 678.984	Positive charged surface: 469.333	Negative charged surface: 204.237	Volume: 379.5
Hydrophobic surface: 570.535	Hydrophilic surface: 108.449

Pharmacophoric Properties
Hydrogen bond donors: 2	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.