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MMsINC code: MMs01963623

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C(NCCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1)c1ccc(cc1)C

InChI:

InChI=1/C21H27N5O2/c1-15-2-4-16(5-3-15)20(28)22-10-7-18(27)26-12-8-21(9-13-26)19-17(6-11-25-21)23-14-24-19/h2-5,14,25H,6-13H2,1H3,(H,22,28)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4131 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.13458	SlogP: 1.81309	Reactive groups: 0

Topological Properties
Globularity: 0.0467814	Sterimol/B1: 2.49233	Sterimol/B2: 4.33745	Sterimol/B3: 5.10764
Sterimol/B4: 6.84631	Sterimol/L: 20.3603

Surface and Volume Properties
Accessible surface: 669.141	Positive charged surface: 491.9	Negative charged surface: 177.241	Volume: 371.625
Hydrophobic surface: 541.724	Hydrophilic surface: 127.417

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01963624
IBS-ZINC06664392