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MMsINC code: MMs01834919

Type: Neutral
Formula: C₂₀H₂₈N₆O

SMILES:

O(CC)c1cc2c3ncnc(NCCCN4CCN(CC4)C)c3[nH]c2cc1

InChI:

InChI=1/C20H28N6O/c1-3-27-15-5-6-17-16(13-15)18-19(24-17)20(23-14-22-18)21-7-4-8-26-11-9-25(2)10-12-26/h5-6,13-14,24H,3-4,7-12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0075 kcal/mol

Physical Properties
Molecular Weight: 368.485 g/mol	logS: -3.02482	SlogP: 2.5592	Reactive groups: 0

Topological Properties
Globularity: 0.0121246	Sterimol/B1: 3.18238	Sterimol/B2: 3.18793	Sterimol/B3: 3.25079
Sterimol/B4: 6.97038	Sterimol/L: 23.4734

Surface and Volume Properties
Accessible surface: 694.996	Positive charged surface: 563.194	Negative charged surface: 126.267	Volume: 369
Hydrophobic surface: 554.383	Hydrophilic surface: 140.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01834920
IBS-ZINC02332647