MMsINC Database Search


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MMsINC code: MMs03699633

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCC(N(C)c2ncccc2NCC)CC1)c1[nH]c2c(c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.697 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -3.31876	SlogP: 3.7357	Reactive groups: 0

Topological Properties
Globularity: 0.158321	Sterimol/B1: 2.16509	Sterimol/B2: 2.54968	Sterimol/B3: 7.90269
Sterimol/B4: 8.75324	Sterimol/L: 15.4145

Surface and Volume Properties
Accessible surface: 661.02	Positive charged surface: 462.322	Negative charged surface: 193.011	Volume: 376
Hydrophobic surface: 578.389	Hydrophilic surface: 82.631

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.