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MMsINC code: MMs01694045

Type: Neutral
Formula: C₂₀H₂₂N₆O₂

SMILES:

o1nc(cc1NC(=O)CN1CCN(CC1)c1ncccn1)-c1ccc(cc1)C

InChI:

InChI=1/C20H22N6O2/c1-15-3-5-16(6-4-15)17-13-19(28-24-17)23-18(27)14-25-9-11-26(12-10-25)20-21-7-2-8-22-20/h2-8,13H,9-12,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.795 kcal/mol

Physical Properties
Molecular Weight: 378.436 g/mol	logS: -4.68676	SlogP: 2.20072	Reactive groups: 0

Topological Properties
Globularity: 0.0155196	Sterimol/B1: 3.3803	Sterimol/B2: 3.38781	Sterimol/B3: 3.60455
Sterimol/B4: 5.16943	Sterimol/L: 22.8468

Surface and Volume Properties
Accessible surface: 671.259	Positive charged surface: 479.165	Negative charged surface: 192.094	Volume: 359.25
Hydrophobic surface: 551.018	Hydrophilic surface: 120.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01694046
ENAMINE-ZINC06654101